Propylparaben
| Tool | Type | Descriptor | Description | Descriptor class | Result |
|---|---|---|---|---|---|
| PaDEL | 2D | AATS0e | Average Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativities | Auto correlation descriptor | 7.84327504 |
| PaDEL | 2D | AATS0i | Average Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potential | Auto correlation descriptor | 161.73236970394 |
| PaDEL | 2D | AATS0m | Average Broto-Moreau autocorrelation - lag 0 / weighted by mass | Auto correlation descriptor | 88.90951924 |
| PaDEL | 2D | AATS0p | Average Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilities | Auto correlation descriptor | 1.40615867432752 |
| PaDEL | 2D | AATS0s | Average Broto-Moreau autocorrelation - lag 0 / weighted by I-state | Auto correlation descriptor | NA |
| PaDEL | 2D | AATS0v | Average Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumes | Auto correlation descriptor | 210.293851262301 |
| PaDEL | 2D | AATS1e | Average Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativities | Auto correlation descriptor | 7.830612 |
| PaDEL | 2D | AATS1i | Average Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potential | Auto correlation descriptor | 144.962192800322 |
| PaDEL | 2D | AATS1m | Average Broto-Moreau autocorrelation - lag 1 / weighted by mass | Auto correlation descriptor | 88.6535202 |
| PaDEL | 2D | AATS1p | Average Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilities | Auto correlation descriptor | 1.72964861584 |
| PaDEL | 2D | AATS1s | Average Broto-Moreau autocorrelation - lag 1 / weighted by I-state | Auto correlation descriptor | NA |
| PaDEL | 2D | AATS1v | Average Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumes | Auto correlation descriptor | 254.667461389937 |
| PaDEL | 2D | AATS2e | Average Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativities | Auto correlation descriptor | 7.79459336585366 |
| PaDEL | 2D | AATS2i | Average Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potential | Auto correlation descriptor | 152.95790636886 |
| PaDEL | 2D | AATS2m | Average Broto-Moreau autocorrelation - lag 2 / weighted by mass | Auto correlation descriptor | 71.0900254634147 |
| PaDEL | 2D | AATS2p | Average Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilities | Auto correlation descriptor | 1.42842200185963 |
| PaDEL | 2D | AATS2s | Average Broto-Moreau autocorrelation - lag 2 / weighted by I-state | Auto correlation descriptor | NA |
| PaDEL | 2D | AATS2v | Average Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumes | Auto correlation descriptor | 203.656399583212 |
| PaDEL | 2D | AATS3e | Average Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativities | Auto correlation descriptor | 7.73591864 |
| PaDEL | 2D | AATS3i | Average Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potential | Auto correlation descriptor | 159.667689151414 |
| PaDEL | 2D | AATS3m | Average Broto-Moreau autocorrelation - lag 3 / weighted by mass | Auto correlation descriptor | 57.07792334 |
| PaDEL | 2D | AATS3p | Average Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilities | Auto correlation descriptor | 1.17737577384376 |
| PaDEL | 2D | AATS3s | Average Broto-Moreau autocorrelation - lag 3 / weighted by I-state | Auto correlation descriptor | NA |
| PaDEL | 2D | AATS3v | Average Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumes | Auto correlation descriptor | 165.350189911295 |
| PaDEL | 2D | AATS4e | Average Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativities | Auto correlation descriptor | 8.06102172727273 |
| PaDEL | 2D | AATS4i | Average Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potential | Auto correlation descriptor | 165.402406531703 |
| PaDEL | 2D | AATS4m | Average Broto-Moreau autocorrelation - lag 4 / weighted by mass | Auto correlation descriptor | 50.1624351590909 |
| PaDEL | 2D | AATS4p | Average Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilities | Auto correlation descriptor | 1.03799201396568 |
| PaDEL | 2D | AATS4s | Average Broto-Moreau autocorrelation - lag 4 / weighted by I-state | Auto correlation descriptor | NA |
| PaDEL | 2D | AATS4v | Average Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumes | Auto correlation descriptor | 148.267915882664 |
| PaDEL | 2D | AATS5e | Average Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativities | Auto correlation descriptor | 7.96614722580646 |
| PaDEL | 2D | AATS5i | Average Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potential | Auto correlation descriptor | 159.212643062539 |
| PaDEL | 2D | AATS5m | Average Broto-Moreau autocorrelation - lag 5 / weighted by mass | Auto correlation descriptor | 56.0028330645161 |
| PaDEL | 2D | AATS5p | Average Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilities | Auto correlation descriptor | 1.21456294372245 |
| PaDEL | 2D | AATS5s | Average Broto-Moreau autocorrelation - lag 5 / weighted by I-state | Auto correlation descriptor | NA |
| PaDEL | 2D | AATS5v | Average Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumes | Auto correlation descriptor | 171.669634676538 |
| PaDEL | 2D | AATS6e | Average Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativities | Auto correlation descriptor | 7.78584946666667 |
| PaDEL | 2D | AATS6i | Average Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potential | Auto correlation descriptor | 158.335285121562 |
| PaDEL | 2D | AATS6m | Average Broto-Moreau autocorrelation - lag 6 / weighted by mass | Auto correlation descriptor | 49.3138415666666 |
| PaDEL | 2D | AATS6p | Average Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilities | Auto correlation descriptor | 1.21434575124653 |
| PaDEL | 2D | AATS6s | Average Broto-Moreau autocorrelation - lag 6 / weighted by I-state | Auto correlation descriptor | NA |
| PaDEL | 2D | AATS6v | Average Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumes | Auto correlation descriptor | 158.550926473459 |
| PaDEL | 2D | AATS7e | Average Broto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativities | Auto correlation descriptor | 7.30758640000001 |
| PaDEL | 2D | AATS7i | Average Broto-Moreau autocorrelation - lag 7 / weighted by first ionization potential | Auto correlation descriptor | 161.113230989256 |
| PaDEL | 2D | AATS7m | Average Broto-Moreau autocorrelation - lag 7 / weighted by mass | Auto correlation descriptor | 28.6350752 |
| PaDEL | 2D | AATS7p | Average Broto-Moreau autocorrelation - lag 7 / weighted by polarizabilities | Auto correlation descriptor | 1.07163960569307 |
| PaDEL | 2D | AATS7s | Average Broto-Moreau autocorrelation - lag 7 / weighted by I-state | Auto correlation descriptor | NA |
| PaDEL | 2D | AATS7v | Average Broto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumes | Auto correlation descriptor | 127.392109531683 |
| PaDEL | 2D | AATS8e | Average Broto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativities | Auto correlation descriptor | 7.27981312 |
| PaDEL | 2D | AATS8i | Average Broto-Moreau autocorrelation - lag 8 / weighted by first ionization potential | Auto correlation descriptor | 167.361231319268 |
| PaDEL | 2D | AATS8m | Average Broto-Moreau autocorrelation - lag 8 / weighted by mass | Auto correlation descriptor | 20.48082808 |
| PaDEL | 2D | AATS8p | Average Broto-Moreau autocorrelation - lag 8 / weighted by polarizabilities | Auto correlation descriptor | 0.875715697219599 |
| PaDEL | 2D | AATS8s | Average Broto-Moreau autocorrelation - lag 8 / weighted by I-state | Auto correlation descriptor | NA |
| PaDEL | 2D | AATS8v | Average Broto-Moreau autocorrelation - lag 8 / weighted by van der Waals volumes | Auto correlation descriptor | 98.5285555784438 |
| PaDEL | 2D | AATSC0c | Average centered Broto-Moreau autocorrelation - lag 0 / weighted by charges | Auto correlation descriptor | 0.019038263436427 |
| PaDEL | 2D | AATSC0e | Average centered Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativities | Auto correlation descriptor | 0.1090915584 |
| PaDEL | 2D | AATSC0i | Average centered Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potential | Auto correlation descriptor | 1.31650066260647 |
| PaDEL | 2D | AATSC0m | Average centered Broto-Moreau autocorrelation - lag 0 / weighted by mass | Auto correlation descriptor | 36.9525253056 |
| PaDEL | 2D | AATSC0p | Average centered Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilities | Auto correlation descriptor | 0.23045079642311 |
| PaDEL | 2D | AATSC0s | Average centered Broto-Moreau autocorrelation - lag 0 / weighted by I-state | Auto correlation descriptor | NA |
| PaDEL | 2D | AATSC0v | Average centered Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumes | Auto correlation descriptor | 49.6845619436236 |
| PaDEL | 2D | AATSC1c | Average centered Broto-Moreau autocorrelation - lag 1 / weighted by charges | Auto correlation descriptor | -0.011654176543153 |
| PaDEL | 2D | AATSC1e | Average centered Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativities | Auto correlation descriptor | -0.0081385856 |
| PaDEL | 2D | AATSC1i | Average centered Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potential | Auto correlation descriptor | -0.044545845946803 |
| PaDEL | 2D | AATSC1m | Average centered Broto-Moreau autocorrelation - lag 1 / weighted by mass | Auto correlation descriptor | -0.222887724800021 |
| PaDEL | 2D | AATSC1p | Average centered Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilities | Auto correlation descriptor | -0.0058396165184 |
| PaDEL | 2D | AATSC1s | Average centered Broto-Moreau autocorrelation - lag 1 / weighted by I-state | Auto correlation descriptor | NA |
| PaDEL | 2D | AATSC1v | Average centered Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumes | Auto correlation descriptor | -0.189804213510094 |
| PaDEL | 2D | AATSC2c | Average centered Broto-Moreau autocorrelation - lag 2 / weighted by charges | Auto correlation descriptor | 0.00124278625241 |
| PaDEL | 2D | AATSC2e | Average centered Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativities | Auto correlation descriptor | 0.014372141112195 |
| PaDEL | 2D | AATSC2i | Average centered Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potential | Auto correlation descriptor | -0.085529181559747 |
| PaDEL | 2D | AATSC2m | Average centered Broto-Moreau autocorrelation - lag 2 / weighted by mass | Auto correlation descriptor | 1.61586533732682 |
| PaDEL | 2D | AATSC2p | Average centered Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilities | Auto correlation descriptor | -0.014900200171215 |
| PaDEL | 2D | AATSC2s | Average centered Broto-Moreau autocorrelation - lag 2 / weighted by I-state | Auto correlation descriptor | NA |
| PaDEL | 2D | AATSC2v | Average centered Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumes | Auto correlation descriptor | -1.88699939291536 |
| PaDEL | 2D | AATSC3c | Average centered Broto-Moreau autocorrelation - lag 3 / weighted by charges | Auto correlation descriptor | 0.001709902577427 |
| PaDEL | 2D | AATSC3e | Average centered Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativities | Auto correlation descriptor | -0.0068304448 |
| PaDEL | 2D | AATSC3i | Average centered Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potential | Auto correlation descriptor | -0.155903079672379 |
| PaDEL | 2D | AATSC3m | Average centered Broto-Moreau autocorrelation - lag 3 / weighted by mass | Auto correlation descriptor | 3.5347105184 |
| PaDEL | 2D | AATSC3p | Average centered Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilities | Auto correlation descriptor | -0.020087663903699 |
| PaDEL | 2D | AATSC3s | Average centered Broto-Moreau autocorrelation - lag 3 / weighted by I-state | Auto correlation descriptor | NA |
| PaDEL | 2D | AATSC3v | Average centered Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumes | Auto correlation descriptor | 0.937872647486266 |
| PaDEL | 2D | AATSC4c | Average centered Broto-Moreau autocorrelation - lag 4 / weighted by charges | Auto correlation descriptor | -0.001624160051572 |
| PaDEL | 2D | AATSC4e | Average centered Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativities | Auto correlation descriptor | -0.035359347490909 |
| PaDEL | 2D | AATSC4i | Average centered Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potential | Auto correlation descriptor | 0.104289363082292 |
| PaDEL | 2D | AATSC4m | Average centered Broto-Moreau autocorrelation - lag 4 / weighted by mass | Auto correlation descriptor | -4.63200900196364 |
| PaDEL | 2D | AATSC4p | Average centered Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilities | Auto correlation descriptor | 0.018826524870015 |
| PaDEL | 2D | AATSC4s | Average centered Broto-Moreau autocorrelation - lag 4 / weighted by I-state | Auto correlation descriptor | NA |
| PaDEL | 2D | AATSC4v | Average centered Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumes | Auto correlation descriptor | 1.82997346796857 |
| PaDEL | 2D | AATSC5c | Average centered Broto-Moreau autocorrelation - lag 5 / weighted by charges | Auto correlation descriptor | -0.005080094561752 |
| PaDEL | 2D | AATSC5e | Average centered Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativities | Auto correlation descriptor | -0.028513844851613 |
| PaDEL | 2D | AATSC5i | Average centered Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potential | Auto correlation descriptor | -0.077391282615064 |
| PaDEL | 2D | AATSC5m | Average centered Broto-Moreau autocorrelation - lag 5 / weighted by mass | Auto correlation descriptor | -7.94767268108388 |
| PaDEL | 2D | AATSC5p | Average centered Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilities | Auto correlation descriptor | -0.015359207871059 |
| PaDEL | 2D | AATSC5s | Average centered Broto-Moreau autocorrelation - lag 5 / weighted by I-state | Auto correlation descriptor | NA |
| PaDEL | 2D | AATSC5v | Average centered Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumes | Auto correlation descriptor | -5.86061255121269 |
| PaDEL | 2D | AATSC6c | Average centered Broto-Moreau autocorrelation - lag 6 / weighted by charges | Auto correlation descriptor | 0.009078466440345 |
| PaDEL | 2D | AATSC6e | Average centered Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativities | Auto correlation descriptor | 0.0428037376 |
| PaDEL | 2D | AATSC6i | Average centered Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potential | Auto correlation descriptor | -0.104672330841052 |
| PaDEL | 2D | AATSC6m | Average centered Broto-Moreau autocorrelation - lag 6 / weighted by mass | Auto correlation descriptor | -7.2101691456 |
| PaDEL | 2D | AATSC6p | Average centered Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilities | Auto correlation descriptor | -0.032903292557158 |
| PaDEL | 2D | AATSC6s | Average centered Broto-Moreau autocorrelation - lag 6 / weighted by I-state | Auto correlation descriptor | NA |
| PaDEL | 2D | AATSC6v | Average centered Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumes | Auto correlation descriptor | -13.9633309475484 |
| PaDEL | 2D | AATSC7c | Average centered Broto-Moreau autocorrelation - lag 7 / weighted by charges | Auto correlation descriptor | -0.004507725884469 |
| PaDEL | 2D | AATSC7e | Average centered Broto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativities | Auto correlation descriptor | 0.001163950933333 |
| PaDEL | 2D | AATSC7i | Average centered Broto-Moreau autocorrelation - lag 7 / weighted by first ionization potential | Auto correlation descriptor | -0.254999418898806 |
| PaDEL | 2D | AATSC7m | Average centered Broto-Moreau autocorrelation - lag 7 / weighted by mass | Auto correlation descriptor | -5.55025082026666 |
| PaDEL | 2D | AATSC7p | Average centered Broto-Moreau autocorrelation - lag 7 / weighted by polarizabilities | Auto correlation descriptor | -0.047284300677713 |
| PaDEL | 2D | AATSC7s | Average centered Broto-Moreau autocorrelation - lag 7 / weighted by I-state | Auto correlation descriptor | NA |
| PaDEL | 2D | AATSC7v | Average centered Broto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumes | Auto correlation descriptor | -10.6711738681793 |
| PaDEL | 2D | AATSC8c | Average centered Broto-Moreau autocorrelation - lag 8 / weighted by charges | Auto correlation descriptor | -0.000562431337724 |
| PaDEL | 2D | AATSC8e | Average centered Broto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativities | Auto correlation descriptor | 0.0028326144 |
| PaDEL | 2D | AATSC8i | Average centered Broto-Moreau autocorrelation - lag 8 / weighted by first ionization potential | Auto correlation descriptor | -0.132159459094635 |
| PaDEL | 2D | AATSC8m | Average centered Broto-Moreau autocorrelation - lag 8 / weighted by mass | Auto correlation descriptor | 0.525292022400019 |
| PaDEL | 2D | AATSC8p | Average centered Broto-Moreau autocorrelation - lag 8 / weighted by polarizabilities | Auto correlation descriptor | -0.021332858172317 |
| PaDEL | 2D | AATSC8s | Average centered Broto-Moreau autocorrelation - lag 8 / weighted by I-state | Auto correlation descriptor | NA |
| PaDEL | 2D | AATSC8v | Average centered Broto-Moreau autocorrelation - lag 8 / weighted by van der Waals volumes | Auto correlation descriptor | -2.55214753271741 |
| Pybel | 1D | abonds | Number of aromatic bonds | Constitutional descriptor | 6 |
| PaDEL | 3D | Ae | A total size index / weighted by relative Sanderson electronegativities | PaDEL WHIM descriptor | 20.1004377847123 |
| PaDEL | 3D | Ai | A total size index / weighted by relative first ionization potential | PaDEL WHIM descriptor | 21.7621854822773 |
| PaDEL | 2D | ALogP | Ghose-Crippen LogKow | ALOGP descriptor | 0.328499999999999 |
| PaDEL | 2D | ALogp2 | Square of AlogP | ALOGP descriptor | 0.10791225 |
| PaDEL | 3D | Am | A total size index / weighted by relative mass | PaDEL WHIM descriptor | 11.1386291794064 |
| PaDEL | 2D | AMR | Molar refractivity | ALOGP descriptor | 51.1554 |
| PaDEL | 2D | AMW | Average molecular weight (Molecular weight / Total number of atoms) | PaDEL Weight descriptor | 7.20314576976 |
| PaDEL | 3D | Ap | A total size index / weighted by relative polarizabilities | PaDEL WHIM descriptor | 14.6393632414255 |
| PaDEL | 2D | apol | Sum of the atomic polarizabilities (including implicit hydrogens) | APol descriptor | 28.007516 |
| PaDEL | 3D | As | A total size index / weighted by relative I-state | PaDEL WHIM descriptor | 20.4598877641862 |
| PaDEL | 2D | ASP.0 | Average simple path, order 0 | PaDEL ChiPath descriptor | NA |
| PaDEL | 2D | ASP.1 | Average simple path, order 1 | PaDEL ChiPath descriptor | NA |
| PaDEL | 2D | ASP.2 | Average simple path, order 2 | PaDEL ChiPath descriptor | NA |
| PaDEL | 2D | ASP.3 | Average simple path, order 3 | PaDEL ChiPath descriptor | NA |
| PaDEL | 2D | ASP.4 | Average simple path, order 4 | PaDEL ChiPath descriptor | NA |
| PaDEL | 2D | ASP.5 | Average simple path, order 5 | PaDEL ChiPath descriptor | NA |
| PaDEL | 2D | ASP.6 | Average simple path, order 6 | PaDEL ChiPath descriptor | NA |
| PaDEL | 2D | ASP.7 | Average simple path, order 7 | PaDEL ChiPath descriptor | NA |
| RDKit | 3D | Asphericity | Molecular asphericity | Geometrical descriptor | 0.697024846460688 |
| Pybel | 1D | atoms | Number of atoms | Constitutional descriptor | 25 |
| PaDEL | 2D | ATS0e | Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativities | Auto correlation descriptor | 196.081876 |
| PaDEL | 2D | ATS0i | Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potential | Auto correlation descriptor | 4043.30924259849 |
| PaDEL | 2D | ATS0m | Broto-Moreau autocorrelation - lag 0 / weighted by mass | Auto correlation descriptor | 2222.737981 |
| PaDEL | 2D | ATS0p | Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilities | Auto correlation descriptor | 35.153966858188 |
| PaDEL | 2D | ATS0s | Broto-Moreau autocorrelation - lag 0 / weighted by I-state | Auto correlation descriptor | NA |
| PaDEL | 2D | ATS0v | Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumes | Auto correlation descriptor | 5257.34628155753 |
| PaDEL | 2D | ATS1e | Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativities | Auto correlation descriptor | 195.7653 |
| PaDEL | 2D | ATS1i | Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potential | Auto correlation descriptor | 3624.05482000805 |
| PaDEL | 2D | ATS1m | Broto-Moreau autocorrelation - lag 1 / weighted by mass | Auto correlation descriptor | 2216.338005 |
| PaDEL | 2D | ATS1p | Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilities | Auto correlation descriptor | 43.241215396 |
| PaDEL | 2D | ATS1s | Broto-Moreau autocorrelation - lag 1 / weighted by I-state | Auto correlation descriptor | NA |
| PaDEL | 2D | ATS1v | Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumes | Auto correlation descriptor | 6366.68653474842 |
| PaDEL | 2D | ATS2e | Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativities | Auto correlation descriptor | 319.578328 |
| PaDEL | 2D | ATS2i | Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potential | Auto correlation descriptor | 6271.27416112325 |
| PaDEL | 2D | ATS2m | Broto-Moreau autocorrelation - lag 2 / weighted by mass | Auto correlation descriptor | 2914.691044 |
| PaDEL | 2D | ATS2p | Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilities | Auto correlation descriptor | 58.565302076245 |
| PaDEL | 2D | ATS2s | Broto-Moreau autocorrelation - lag 2 / weighted by I-state | Auto correlation descriptor | NA |
| PaDEL | 2D | ATS2v | Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumes | Auto correlation descriptor | 8349.91238291168 |
| PaDEL | 2D | ATS3e | Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativities | Auto correlation descriptor | 386.795932 |
| PaDEL | 2D | ATS3i | Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potential | Auto correlation descriptor | 7983.38445757069 |
| PaDEL | 2D | ATS3m | Broto-Moreau autocorrelation - lag 3 / weighted by mass | Auto correlation descriptor | 2853.896167 |
| PaDEL | 2D | ATS3p | Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilities | Auto correlation descriptor | 58.868788692188 |
| PaDEL | 2D | ATS3s | Broto-Moreau autocorrelation - lag 3 / weighted by I-state | Auto correlation descriptor | NA |
| PaDEL | 2D | ATS3v | Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumes | Auto correlation descriptor | 8267.50949556476 |
| PaDEL | 2D | ATS4e | Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativities | Auto correlation descriptor | 354.684956 |
| PaDEL | 2D | ATS4i | Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potential | Auto correlation descriptor | 7277.70588739494 |
| PaDEL | 2D | ATS4m | Broto-Moreau autocorrelation - lag 4 / weighted by mass | Auto correlation descriptor | 2207.147147 |
| PaDEL | 2D | ATS4p | Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilities | Auto correlation descriptor | 45.67164861449 |
| PaDEL | 2D | ATS4s | Broto-Moreau autocorrelation - lag 4 / weighted by I-state | Auto correlation descriptor | NA |
| PaDEL | 2D | ATS4v | Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumes | Auto correlation descriptor | 6523.78829883723 |
| PaDEL | 2D | ATS5e | Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativities | Auto correlation descriptor | 246.950564 |
| PaDEL | 2D | ATS5i | Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potential | Auto correlation descriptor | 4935.5919349387 |
| PaDEL | 2D | ATS5m | Broto-Moreau autocorrelation - lag 5 / weighted by mass | Auto correlation descriptor | 1736.087825 |
| PaDEL | 2D | ATS5p | Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilities | Auto correlation descriptor | 37.651451255396 |
| PaDEL | 2D | ATS5s | Broto-Moreau autocorrelation - lag 5 / weighted by I-state | Auto correlation descriptor | NA |
| PaDEL | 2D | ATS5v | Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumes | Auto correlation descriptor | 5321.75867497268 |
| PaDEL | 2D | ATS6e | Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativities | Auto correlation descriptor | 233.575484 |
| PaDEL | 2D | ATS6i | Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potential | Auto correlation descriptor | 4750.05855364685 |
| PaDEL | 2D | ATS6m | Broto-Moreau autocorrelation - lag 6 / weighted by mass | Auto correlation descriptor | 1479.415247 |
| PaDEL | 2D | ATS6p | Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilities | Auto correlation descriptor | 36.430372537396 |
| PaDEL | 2D | ATS6s | Broto-Moreau autocorrelation - lag 6 / weighted by I-state | Auto correlation descriptor | NA |
| PaDEL | 2D | ATS6v | Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumes | Auto correlation descriptor | 4756.52779420378 |
| PaDEL | 2D | ATS7e | Broto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativities | Auto correlation descriptor | 219.227592 |
| PaDEL | 2D | ATS7i | Broto-Moreau autocorrelation - lag 7 / weighted by first ionization potential | Auto correlation descriptor | 4833.39692967769 |
| PaDEL | 2D | ATS7m | Broto-Moreau autocorrelation - lag 7 / weighted by mass | Auto correlation descriptor | 859.052256 |
| PaDEL | 2D | ATS7p | Broto-Moreau autocorrelation - lag 7 / weighted by polarizabilities | Auto correlation descriptor | 32.149188170792 |
| PaDEL | 2D | ATS7s | Broto-Moreau autocorrelation - lag 7 / weighted by I-state | Auto correlation descriptor | NA |
| PaDEL | 2D | ATS7v | Broto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumes | Auto correlation descriptor | 3821.76328595049 |
| PaDEL | 2D | ATS8e | Broto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativities | Auto correlation descriptor | 181.995328 |
| PaDEL | 2D | ATS8i | Broto-Moreau autocorrelation - lag 8 / weighted by first ionization potential | Auto correlation descriptor | 4184.03078298169 |
| PaDEL | 2D | ATS8m | Broto-Moreau autocorrelation - lag 8 / weighted by mass | Auto correlation descriptor | 512.020702 |
| PaDEL | 2D | ATS8p | Broto-Moreau autocorrelation - lag 8 / weighted by polarizabilities | Auto correlation descriptor | 21.89289243049 |
| PaDEL | 2D | ATS8s | Broto-Moreau autocorrelation - lag 8 / weighted by I-state | Auto correlation descriptor | NA |
| PaDEL | 2D | ATS8v | Broto-Moreau autocorrelation - lag 8 / weighted by van der Waals volumes | Auto correlation descriptor | 2463.21388946109 |
| PaDEL | 2D | ATSC0c | Centered Broto-Moreau autocorrelation - lag 0 / weighted by charges | Auto correlation descriptor | 0.475956585910674 |
| PaDEL | 2D | ATSC0e | Centered Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativities | Auto correlation descriptor | 2.72728895999999 |
| PaDEL | 2D | ATSC0i | Centered Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potential | Auto correlation descriptor | 32.9125165651617 |
| PaDEL | 2D | ATSC0m | Centered Broto-Moreau autocorrelation - lag 0 / weighted by mass | Auto correlation descriptor | 923.81313264 |
| PaDEL | 2D | ATSC0p | Centered Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilities | Auto correlation descriptor | 5.76126991057776 |
| PaDEL | 2D | ATSC0s | Centered Broto-Moreau autocorrelation - lag 0 / weighted by I-state | Auto correlation descriptor | NA |
| PaDEL | 2D | ATSC0v | Centered Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumes | Auto correlation descriptor | 1242.11404859059 |
| PaDEL | 2D | ATSC1c | Centered Broto-Moreau autocorrelation - lag 1 / weighted by charges | Auto correlation descriptor | -0.291354413578835 |
| PaDEL | 2D | ATSC1e | Centered Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativities | Auto correlation descriptor | -0.203464639999999 |
| PaDEL | 2D | ATSC1i | Centered Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potential | Auto correlation descriptor | -1.11364614867008 |
| PaDEL | 2D | ATSC1m | Centered Broto-Moreau autocorrelation - lag 1 / weighted by mass | Auto correlation descriptor | -5.57219312000053 |
| PaDEL | 2D | ATSC1p | Centered Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilities | Auto correlation descriptor | -0.145990412959991 |
| PaDEL | 2D | ATSC1s | Centered Broto-Moreau autocorrelation - lag 1 / weighted by I-state | Auto correlation descriptor | NA |
| PaDEL | 2D | ATSC1v | Centered Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumes | Auto correlation descriptor | -4.74510533775235 |
| PaDEL | 2D | ATSC2c | Centered Broto-Moreau autocorrelation - lag 2 / weighted by charges | Auto correlation descriptor | 0.050954236348801 |
| PaDEL | 2D | ATSC2e | Centered Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativities | Auto correlation descriptor | 0.5892577856 |
| PaDEL | 2D | ATSC2i | Centered Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potential | Auto correlation descriptor | -3.50669644394962 |
| PaDEL | 2D | ATSC2m | Centered Broto-Moreau autocorrelation - lag 2 / weighted by mass | Auto correlation descriptor | 66.2504788303996 |
| PaDEL | 2D | ATSC2p | Centered Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilities | Auto correlation descriptor | -0.610908207019799 |
| PaDEL | 2D | ATSC2s | Centered Broto-Moreau autocorrelation - lag 2 / weighted by I-state | Auto correlation descriptor | NA |
| PaDEL | 2D | ATSC2v | Centered Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumes | Auto correlation descriptor | -77.3669751095297 |
| PaDEL | 2D | ATSC3c | Centered Broto-Moreau autocorrelation - lag 3 / weighted by charges | Auto correlation descriptor | 0.085495128871335 |
| PaDEL | 2D | ATSC3e | Centered Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativities | Auto correlation descriptor | -0.34152224 |
| PaDEL | 2D | ATSC3i | Centered Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potential | Auto correlation descriptor | -7.79515398361895 |
| PaDEL | 2D | ATSC3m | Centered Broto-Moreau autocorrelation - lag 3 / weighted by mass | Auto correlation descriptor | 176.73552592 |
| PaDEL | 2D | ATSC3p | Centered Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilities | Auto correlation descriptor | -1.00438319518496 |
| PaDEL | 2D | ATSC3s | Centered Broto-Moreau autocorrelation - lag 3 / weighted by I-state | Auto correlation descriptor | NA |
| PaDEL | 2D | ATSC3v | Centered Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumes | Auto correlation descriptor | 46.8936323743133 |
| PaDEL | 2D | ATSC4c | Centered Broto-Moreau autocorrelation - lag 4 / weighted by charges | Auto correlation descriptor | -0.071463042269149 |
| PaDEL | 2D | ATSC4e | Centered Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativities | Auto correlation descriptor | -1.55581128959999 |
| PaDEL | 2D | ATSC4i | Centered Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potential | Auto correlation descriptor | 4.58873197562086 |
| PaDEL | 2D | ATSC4m | Centered Broto-Moreau autocorrelation - lag 4 / weighted by mass | Auto correlation descriptor | -203.8083960864 |
| PaDEL | 2D | ATSC4p | Centered Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilities | Auto correlation descriptor | 0.828367094280658 |
| PaDEL | 2D | ATSC4s | Centered Broto-Moreau autocorrelation - lag 4 / weighted by I-state | Auto correlation descriptor | NA |
| PaDEL | 2D | ATSC4v | Centered Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumes | Auto correlation descriptor | 80.518832590617 |
| PaDEL | 2D | ATSC5c | Centered Broto-Moreau autocorrelation - lag 5 / weighted by charges | Auto correlation descriptor | -0.1574829314143 |
| PaDEL | 2D | ATSC5e | Centered Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativities | Auto correlation descriptor | -0.883929190399995 |
| PaDEL | 2D | ATSC5i | Centered Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potential | Auto correlation descriptor | -2.39912976106698 |
| PaDEL | 2D | ATSC5m | Centered Broto-Moreau autocorrelation - lag 5 / weighted by mass | Auto correlation descriptor | -246.3778531136 |
| PaDEL | 2D | ATSC5p | Centered Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilities | Auto correlation descriptor | -0.476135444002821 |
| PaDEL | 2D | ATSC5s | Centered Broto-Moreau autocorrelation - lag 5 / weighted by I-state | Auto correlation descriptor | NA |
| PaDEL | 2D | ATSC5v | Centered Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumes | Auto correlation descriptor | -181.678989087593 |
| PaDEL | 2D | ATSC6c | Centered Broto-Moreau autocorrelation - lag 6 / weighted by charges | Auto correlation descriptor | 0.272353993210346 |
| PaDEL | 2D | ATSC6e | Centered Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativities | Auto correlation descriptor | 1.284112128 |
| PaDEL | 2D | ATSC6i | Centered Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potential | Auto correlation descriptor | -3.14016992523155 |
| PaDEL | 2D | ATSC6m | Centered Broto-Moreau autocorrelation - lag 6 / weighted by mass | Auto correlation descriptor | -216.305074368 |
| PaDEL | 2D | ATSC6p | Centered Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilities | Auto correlation descriptor | -0.987098776714751 |
| PaDEL | 2D | ATSC6s | Centered Broto-Moreau autocorrelation - lag 6 / weighted by I-state | Auto correlation descriptor | NA |
| PaDEL | 2D | ATSC6v | Centered Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumes | Auto correlation descriptor | -418.899928426452 |
| PaDEL | 2D | ATSC7c | Centered Broto-Moreau autocorrelation - lag 7 / weighted by charges | Auto correlation descriptor | -0.135231776534064 |
| PaDEL | 2D | ATSC7e | Centered Broto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativities | Auto correlation descriptor | 0.034918527999996 |
| PaDEL | 2D | ATSC7i | Centered Broto-Moreau autocorrelation - lag 7 / weighted by first ionization potential | Auto correlation descriptor | -7.64998256696417 |
| PaDEL | 2D | ATSC7m | Centered Broto-Moreau autocorrelation - lag 7 / weighted by mass | Auto correlation descriptor | -166.507524608 |
| PaDEL | 2D | ATSC7p | Centered Broto-Moreau autocorrelation - lag 7 / weighted by polarizabilities | Auto correlation descriptor | -1.41852902033139 |
| PaDEL | 2D | ATSC7s | Centered Broto-Moreau autocorrelation - lag 7 / weighted by I-state | Auto correlation descriptor | NA |
| PaDEL | 2D | ATSC7v | Centered Broto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumes | Auto correlation descriptor | -320.13521604538 |
| PaDEL | 2D | ATSC8c | Centered Broto-Moreau autocorrelation - lag 8 / weighted by charges | Auto correlation descriptor | -0.014060783443101 |
| PaDEL | 2D | ATSC8e | Centered Broto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativities | Auto correlation descriptor | 0.070815359999996 |
| PaDEL | 2D | ATSC8i | Centered Broto-Moreau autocorrelation - lag 8 / weighted by first ionization potential | Auto correlation descriptor | -3.30398647736588 |
| PaDEL | 2D | ATSC8m | Centered Broto-Moreau autocorrelation - lag 8 / weighted by mass | Auto correlation descriptor | 13.1323005600005 |
| PaDEL | 2D | ATSC8p | Centered Broto-Moreau autocorrelation - lag 8 / weighted by polarizabilities | Auto correlation descriptor | -0.533321454307925 |
| PaDEL | 2D | ATSC8s | Centered Broto-Moreau autocorrelation - lag 8 / weighted by I-state | Auto correlation descriptor | NA |
| PaDEL | 2D | ATSC8v | Centered Broto-Moreau autocorrelation - lag 8 / weighted by van der Waals volumes | Auto correlation descriptor | -63.8036883179352 |
| PaDEL | 3D | Au | A total size index / unweighted | PaDEL WHIM descriptor | 20.4919437314665 |
| PaDEL | 3D | Av | A total size index / weighted by relative van der Waals volumes | PaDEL WHIM descriptor | 13.1571804427341 |
| PaDEL | 2D | AVP.0 | Average valence path, order 0 | PaDEL ChiPath descriptor | NA |
| PaDEL | 2D | AVP.1 | Average valence path, order 1 | PaDEL ChiPath descriptor | NA |
| PaDEL | 2D | AVP.2 | Average valence path, order 2 | PaDEL ChiPath descriptor | NA |
| PaDEL | 2D | AVP.3 | Average valence path, order 3 | PaDEL ChiPath descriptor | NA |
| PaDEL | 2D | AVP.4 | Average valence path, order 4 | PaDEL ChiPath descriptor | NA |
| PaDEL | 2D | AVP.5 | Average valence path, order 5 | PaDEL ChiPath descriptor | NA |
| PaDEL | 2D | AVP.6 | Average valence path, order 6 | PaDEL ChiPath descriptor | NA |
| PaDEL | 2D | AVP.7 | Average valence path, order 7 | PaDEL ChiPath descriptor | NA |
| RDKit | 2D | BalabanJ | Balaban's J value for a molecule,Chem. Phys. Lett. 89:399-404 (1982). | Topological descriptor | 2.61117125063813 |
| PaDEL | 2D | BCUTc.1h | nlow highest partial charge weighted BCUTS | BCUT descriptor | 0.293259180064125 |
| PaDEL | 2D | BCUTc.1l | nhigh lowest partial charge weighted BCUTS | BCUT descriptor | -0.360452906421259 |
| PaDEL | 2D | BCUTp.1h | nlow highest polarizability weighted BCUTS | BCUT descriptor | 8.50610101347621 |
| PaDEL | 2D | BCUTp.1l | nhigh lowest polarizability weighted BCUTS | BCUT descriptor | 4.60718845330962 |
| PaDEL | 2D | BCUTw.1h | nlow highest atom weighted BCUTS | BCUT descriptor | 15.9969222011057 |
| PaDEL | 2D | BCUTw.1l | nhigh lowest atom weighted BCUTS | BCUT descriptor | 11.85 |
| RDKit | 2D | BertzCT | A topological index meant to quantify complexity of molecules.J. Am. Chem. Soc. 103:3599-601 (1981). | Topological descriptor | 276.72626181274 |
| PaDEL | 2D | BIC0 | Bond information content index (neighborhood symmetry of 0-order) | Information Content descriptor | 0.289031071302125 |
| PaDEL | 2D | BIC1 | Bond information content index (neighborhood symmetry of 1-order) | Information Content descriptor | 0.662373281168856 |
| PaDEL | 2D | BIC2 | Bond information content index (neighborhood symmetry of 2-order) | Information Content descriptor | 0.785029973051189 |
| PaDEL | 2D | BIC3 | Bond information content index (neighborhood symmetry of 3-order) | Information Content descriptor | 0.850900959438528 |
| PaDEL | 2D | BIC4 | Bond information content index (neighborhood symmetry of 4-order) | Information Content descriptor | 0.867368706035362 |
| PaDEL | 2D | BIC5 | Bond information content index (neighborhood symmetry of 5-order) | Information Content descriptor | 0.850900959438528 |
| Pybel | 1D | bonds | Number of bonds | Constitutional descriptor | 25 |
| PaDEL | 2D | bpol | Sum of the absolute value of the difference between atomic polarizabilities of all bonded atoms in the molecule (including implicit hydrogens) | BPol descriptor | 15.992484 |
| PaDEL | 2D | C1SP2 | Doubly bound carbon bound to one other carbon | PaDEL Carbon Types descriptor | 1 |
| PaDEL | 2D | C1SP3 | Singly bound carbon bound to one other carbon | PaDEL Carbon Types descriptor | 2 |
| PaDEL | 2D | C2SP2 | Doubly bound carbon bound to two other carbons | PaDEL Carbon Types descriptor | 5 |
| PaDEL | 2D | C2SP3 | Singly bound carbon bound to two other carbons | PaDEL Carbon Types descriptor | 1 |
| PaDEL | 2D | C3SP2 | Doubly bound carbon bound to three other carbons | PaDEL Carbon Types descriptor | 1 |
| RDKit | 2D | Chi0 | From equations (1),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991) | Connectivity descriptor | 9.68179827587471 |
| RDKit | 2D | Chi0n | Similar to Hall Kier Chi0v, but uses nVal instead of valence This makes a big difference after we get out of the first row.Rev. Comput. Chem. 2:367-422 (1991). | Connectivity descriptor | 7.48732481555928 |
| RDKit | 2D | Chi0v | From equations (5),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991) | Connectivity descriptor | 7.48732481555928 |
| RDKit | 2D | Chi1 | From equations (1),(11) and (12) of Rev. Comp. Chem. vol 2, 367-422, (1991) | Connectivity descriptor | 6.23638210521845 |
| RDKit | 2D | Chi1n | Similar to Hall Kier Chi1v, but uses nVal instead of valence.Rev. Comput. Chem. 2:367-422 (1991). | Connectivity descriptor | 4.19900420904112 |
| RDKit | 2D | Chi1v | From equations (5),(11) and (12) of Rev. Comp. Chem. vol 2, 367-422, (1991) | Connectivity descriptor | 4.19900420904112 |
| RDKit | 2D | Chi2n | Similar to Hall Kier Chi2v, but uses nVal instead of valence This makes a big difference after we get out of the first row.Rev. Comput. Chem. 2:367-422 (1991). | Connectivity descriptor | 2.68279321543658 |
| RDKit | 2D | Chi2v | From equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991) | Connectivity descriptor | 2.68279321543658 |
| RDKit | 2D | Chi3n | Similar to Hall Kier Chi3v, but uses nVal instead of valence This makes a big difference after we get out of the first row.Rev. Comput. Chem. 2:367-422 (1991). | Connectivity descriptor | 1.54028753828407 |
| RDKit | 2D | Chi3v | From equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991) | Connectivity descriptor | 1.54028753828407 |
| RDKit | 2D | Chi4n | Similar to Hall Kier Chi4v, but uses nVal instead of valence.This makes a big difference after we get out of the first row.Rev. Comput. Chem. 2:367-422 (1991). | Connectivity descriptor | 0.875606005836216 |
| RDKit | 2D | Chi4v | From equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991) | Connectivity descriptor | 0.875606005836216 |
| PaDEL | 2D | CIC0 | Complementary information content index (neighborhood symmetry of 0-order) | Information Content descriptor | 3.23974873838764 |
| PaDEL | 2D | CIC1 | Complementary information content index (neighborhood symmetry of 1-order) | Information Content descriptor | 1.42605937817613 |
| PaDEL | 2D | CIC2 | Complementary information content index (neighborhood symmetry of 2-order) | Information Content descriptor | 0.83019550008654 |
| PaDEL | 2D | CIC3 | Complementary information content index (neighborhood symmetry of 3-order) | Information Content descriptor | 0.51019550008654 |
| PaDEL | 2D | CIC4 | Complementary information content index (neighborhood symmetry of 4-order) | Information Content descriptor | 0.43019550008654 |
| PaDEL | 2D | CIC5 | Complementary information content index (neighborhood symmetry of 5-order) | Information Content descriptor | 0.51019550008654 |
| PaDEL | 2D | CrippenLogP | Crippen's LogP | Crippen descriptor | 2.29798 |
| PaDEL | 2D | CrippenMR | Crippen's molar refractivity | Crippen descriptor | 54.121 |
| Pybel | 1D | dbonds | Number of double bonds | Constitutional descriptor | 1 |
| PaDEL | 3D | De | D total accessibility index / weighted by relative Sanderson electronegativities | PaDEL WHIM descriptor | 1.2224466439139 |
| PaDEL | 2D | DELS | Sum of all atoms intrinsic state differences. Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777. | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | DELS2 | Sum of all atoms intrinsic state differences. Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777. | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 3D | Di | D total accessibility index / weighted by relative first ionization potential | PaDEL WHIM descriptor | 1.35994446359284 |
| PaDEL | 3D | Dm | D total accessibility index / weighted by relative mass | PaDEL WHIM descriptor | 0.622067024986139 |
| PaDEL | 3D | Dp | D total accessibility index / weighted by relative polarizabilities | PaDEL WHIM descriptor | 0.86059289201833 |
| PaDEL | 3D | DPSA.1 | Difference of PPSA-1 and PNSA-1 | CPSA descriptor | 223.623596539506 |
| PaDEL | 3D | DPSA.2 | Difference of FPSA-2 and PNSA-2 | CPSA descriptor | 632.444463888527 |
| PaDEL | 3D | DPSA.3 | Difference of PPSA-3 and PNSA-3 | CPSA descriptor | 59.1998881920329 |
| PaDEL | 3D | Ds | D total accessibility index / weighted by relative I-state | PaDEL WHIM descriptor | 1.2438976630862 |
| PaDEL | 3D | Du | D total accessibility index / unweighted | PaDEL WHIM descriptor | 1.26682213674156 |
| PaDEL | 3D | Dv | D total accessibility index / weighted by relative van der Waals volumes | PaDEL WHIM descriptor | 0.753795677770889 |
| PaDEL | 3D | E1e | 1st component accessibility directional WHIM index / weighted by relative Sanderson electronegativities | PaDEL WHIM descriptor | 0.563649742464093 |
| PaDEL | 3D | E1i | 1st component accessibility directional WHIM index / weighted by relative first ionization potential | PaDEL WHIM descriptor | 0.603699797173158 |
| PaDEL | 3D | E1m | 1st component accessibility directional WHIM index / weighted by relative mass | PaDEL WHIM descriptor | 0.365584303295643 |
| PaDEL | 3D | E1p | 1st component accessibility directional WHIM index / weighted by relative polarizabilities | PaDEL WHIM descriptor | 0.469748467029953 |
| PaDEL | 3D | E1s | 1st component accessibility directional WHIM index / weighted by relative I-state | PaDEL WHIM descriptor | 0.569722540267179 |
| PaDEL | 3D | E1u | 1st component accessibility directional WHIM index / unweighted | PaDEL WHIM descriptor | 0.580873696525498 |
| PaDEL | 3D | E1v | 1st component accessibility directional WHIM index / weighted by relative van der Waals volumes | PaDEL WHIM descriptor | 0.427550973182669 |
| PaDEL | 3D | E2e | 2nd component accessibility directional WHIM index / weighted by relative Sanderson electronegativities | PaDEL WHIM descriptor | 0.45048133648957 |
| PaDEL | 3D | E2i | 2nd component accessibility directional WHIM index / weighted by relative first ionization potential | PaDEL WHIM descriptor | 0.479809406278974 |
| PaDEL | 3D | E2m | 2nd component accessibility directional WHIM index / weighted by relative mass | PaDEL WHIM descriptor | 0.251790069945287 |
| PaDEL | 3D | E2p | 2nd component accessibility directional WHIM index / weighted by relative polarizabilities | PaDEL WHIM descriptor | 0.300149611655012 |
| PaDEL | 3D | E2s | 2nd component accessibility directional WHIM index / weighted by relative I-state | PaDEL WHIM descriptor | 0.462042602279028 |
| PaDEL | 3D | E2u | 2nd component accessibility directional WHIM index / unweighted | PaDEL WHIM descriptor | 0.446139030459897 |
| PaDEL | 3D | E2v | 2nd component accessibility directional WHIM index / weighted by relative van der Waals volumes | PaDEL WHIM descriptor | 0.2798264013806 |
| PaDEL | 3D | E3e | 3rd component accessibility directional WHIM index / weighted by relative Sanderson electronegativities | PaDEL WHIM descriptor | 0.208315564960237 |
| PaDEL | 3D | E3i | 3rd component accessibility directional WHIM index / weighted by relative first ionization potential | PaDEL WHIM descriptor | 0.276435260140709 |
| PaDEL | 3D | E3m | 3rd component accessibility directional WHIM index / weighted by relative mass | PaDEL WHIM descriptor | 0.004692651745209 |
| PaDEL | 3D | E3p | 3rd component accessibility directional WHIM index / weighted by relative polarizabilities | PaDEL WHIM descriptor | 0.090694813333365 |
| PaDEL | 3D | E3s | 3rd component accessibility directional WHIM index / weighted by relative I-state | PaDEL WHIM descriptor | 0.212132520539994 |
| PaDEL | 3D | E3u | 3rd component accessibility directional WHIM index / unweighted | PaDEL WHIM descriptor | 0.239809409756167 |
| PaDEL | 3D | E3v | 3rd component accessibility directional WHIM index / weighted by relative van der Waals volumes | PaDEL WHIM descriptor | 0.04641830320762 |
| PaDEL | 2D | ECCEN | A topological descriptor combining distance and adjacency information | Eccentric Connectivity Index descriptor | 172 |
| RDKit | 3D | Eccentricity | Molecular eccentricity | Geometrical descriptor | 0.993482579232895 |
| PaDEL | 2D | EE_D | Estrada-like index from topological distance matrix | Topological Distance Matrix descriptor | 43.9305961829298 |
| PaDEL | 2D | EE_Dt | Estrada-like index from detour matrix | Detour Matrix descriptor | 62.3603446407041 |
| PaDEL | 2D | EE_Dze | Estrada-like index from Barysz matrix / weighted by Sanderson electronegativities | Barysz Matrix descriptor | NA |
| PaDEL | 2D | EE_Dzi | Estrada-like index from Barysz matrix / weighted by first ionization potential | Barysz Matrix descriptor | NA |
| PaDEL | 2D | EE_Dzm | Estrada-like index from Barysz matrix / weighted by mass | Barysz Matrix descriptor | NA |
| PaDEL | 2D | EE_Dzp | Estrada-like index from Barysz matrix / weighted by polarizabilities | Barysz Matrix descriptor | NA |
| PaDEL | 2D | EE_Dzs | Estrada-like index from Barysz matrix / weighted by I-state | Barysz Matrix descriptor | NA |
| PaDEL | 2D | EE_Dzv | Estrada-like index from Barysz matrix / weighted by van der Waals volumes | Barysz Matrix descriptor | NA |
| PaDEL | 2D | EE_DzZ | Estrada-like index from Barysz matrix / weighted by atomic number | Barysz Matrix descriptor | NA |
| RDKit | 2D | EState_VSA10 | MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper). | MOE-type descriptor | 4.79453718407182 |
| RDKit | 2D | EState_VSA2 | MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper). | MOE-type descriptor | 11.7188171212358 |
| RDKit | 2D | EState_VSA3 | MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper). | MOE-type descriptor | 12.1703334562099 |
| RDKit | 2D | EState_VSA4 | MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper). | MOE-type descriptor | 6.42082162292601 |
| RDKit | 2D | EState_VSA5 | MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper). | MOE-type descriptor | 24.2654682738464 |
| RDKit | 2D | EState_VSA7 | MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper). | MOE-type descriptor | 6.92373719969062 |
| RDKit | 2D | EState_VSA9 | MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper). | MOE-type descriptor | 9.84339034864076 |
| PaDEL | 2D | ETA_Alpha | Sum of alpha values of all non-hydrogen vertices of a molecule | Extended Topochemical Atom descriptor | NA |
| PaDEL | 2D | ETA_AlphaP | Sum of alpha values of all non-hydrogen vertices of a molecule relative to molecular size | Extended Topochemical Atom descriptor | NA |
| PaDEL | 2D | ETA_Beta | A measure of electronic features of the molecule | Extended Topochemical Atom descriptor | NA |
| PaDEL | 2D | ETA_Beta_ns | A measure of electron-richness of the molecule | Extended Topochemical Atom descriptor | NA |
| PaDEL | 2D | ETA_Beta_ns_d | A measure of lone electrons entering into resonance | Extended Topochemical Atom descriptor | NA |
| PaDEL | 2D | ETA_Beta_s | A measure of electronegative atom count of the molecule | Extended Topochemical Atom descriptor | NA |
| PaDEL | 2D | ETA_BetaP | A measure of electronic features of the molecule relative to molecular size | Extended Topochemical Atom descriptor | NA |
| PaDEL | 2D | ETA_BetaP_ns | A measure of electron-richness of the molecule relative to molecular size | Extended Topochemical Atom descriptor | NA |
| PaDEL | 2D | ETA_BetaP_ns_d | A measure of lone electrons entering into resonance relative to molecular size | Extended Topochemical Atom descriptor | NA |
| PaDEL | 2D | ETA_BetaP_s | A measure of electronegative atom count of the molecule relative to molecular size | Extended Topochemical Atom descriptor | NA |
| PaDEL | 2D | ETA_dAlpha_A | A measure of count of non-hydrogen heteroatoms | Extended Topochemical Atom descriptor | NA |
| PaDEL | 2D | ETA_dAlpha_B | A measure of count of hydrogen bond acceptor atoms and/or polar surface area | Extended Topochemical Atom descriptor | NA |
| PaDEL | 2D | ETA_dBeta | A measure of relative unsaturation content | Extended Topochemical Atom descriptor | NA |
| PaDEL | 2D | ETA_dBetaP | A measure of relative unsaturation content relative to molecular size | Extended Topochemical Atom descriptor | NA |
| PaDEL | 2D | ETA_dEpsilon_A | A measure of contribution of unsaturation and electronegative atom count | Extended Topochemical Atom descriptor | NA |
| PaDEL | 2D | ETA_dEpsilon_B | A measure of contribution of unsaturation | Extended Topochemical Atom descriptor | NA |
| PaDEL | 2D | ETA_dEpsilon_C | A measure of contribution of electronegativity | Extended Topochemical Atom descriptor | NA |
| PaDEL | 2D | ETA_dEpsilon_D | A measure of contribution of hydrogen bond donor atoms | Extended Topochemical Atom descriptor | NA |
| PaDEL | 2D | ETA_dPsi_A | A measure of hydrogen bonding propensity of the molecules | Extended Topochemical Atom descriptor | NA |
| PaDEL | 2D | ETA_dPsi_B | A measure of hydrogen bonding propensity of the molecules | Extended Topochemical Atom descriptor | NA |
| PaDEL | 2D | ETA_Epsilon_1 | A measure of electronegative atom count | Extended Topochemical Atom descriptor | NA |
| PaDEL | 2D | ETA_Epsilon_2 | A measure of electronegative atom count | Extended Topochemical Atom descriptor | NA |
| PaDEL | 2D | ETA_Epsilon_3 | A measure of electronegative atom count | Extended Topochemical Atom descriptor | NA |
| PaDEL | 2D | ETA_Epsilon_4 | A measure of electronegative atom count | Extended Topochemical Atom descriptor | NA |
| PaDEL | 2D | ETA_Epsilon_5 | A measure of electronegative atom count | Extended Topochemical Atom descriptor | NA |
| PaDEL | 2D | ETA_Eta | Composite index Eta | Extended Topochemical Atom descriptor | NA |
| PaDEL | 2D | ETA_Eta_B | Branching index EtaB | Extended Topochemical Atom descriptor | NA |
| PaDEL | 2D | ETA_Eta_B_RC | Branching index EtaB (with ring correction) | Extended Topochemical Atom descriptor | NA |
| PaDEL | 2D | ETA_Eta_F | Functionality index EtaF | Extended Topochemical Atom descriptor | NA |
| PaDEL | 2D | ETA_Eta_F_L | Local functionality contribution EtaF_local | Extended Topochemical Atom descriptor | NA |
| PaDEL | 2D | ETA_Eta_L | Local index Eta_local | Extended Topochemical Atom descriptor | NA |
| PaDEL | 2D | ETA_Eta_R | Composite index Eta for reference alkane | Extended Topochemical Atom descriptor | NA |
| PaDEL | 2D | ETA_Eta_R_L | Local index Eta_local for reference alkane | Extended Topochemical Atom descriptor | NA |
| PaDEL | 2D | ETA_EtaP | Composite index Eta relative to molecular size | Extended Topochemical Atom descriptor | NA |
| PaDEL | 2D | ETA_EtaP_B | Branching index EtaB relative to molecular size | Extended Topochemical Atom descriptor | NA |
| PaDEL | 2D | ETA_EtaP_B_RC | Branching index EtaB (with ring correction) relative to molecular size | Extended Topochemical Atom descriptor | NA |
| PaDEL | 2D | ETA_EtaP_F | Functionality index EtaF relative to molecular size | Extended Topochemical Atom descriptor | NA |
| PaDEL | 2D | ETA_EtaP_F_L | Local functionality contribution EtaF_local relative to molecular size | Extended Topochemical Atom descriptor | NA |
| PaDEL | 2D | ETA_EtaP_L | Local index Eta_local relative to molecular size | Extended Topochemical Atom descriptor | NA |
| PaDEL | 2D | ETA_Psi_1 | A measure of hydrogen bonding propensity of the molecules and/or polar surface area | Extended Topochemical Atom descriptor | NA |
| PaDEL | 2D | ETA_Shape_P | Shape index P | Extended Topochemical Atom descriptor | NA |
| PaDEL | 2D | ETA_Shape_X | Shape index X | Extended Topochemical Atom descriptor | NA |
| PaDEL | 2D | ETA_Shape_Y | Shape index Y | Extended Topochemical Atom descriptor | NA |
| RDKit | 2D | ExactMolWt | The molecule's exact molecular weight. | Molecular property descriptor | 180.078644244 |
| PaDEL | 2D | FMF | Complexity of a molecule | FMF descriptor | 0.24 |
| PaDEL | 3D | FNSA.1 | PNSA-1 / total molecular surface area | CPSA descriptor | 0.290982108081574 |
| PaDEL | 3D | FNSA.2 | PNSA-2 / total molecular surface area | CPSA descriptor | -0.344020650100334 |
| PaDEL | 3D | FNSA.3 | PNSA-3 / total molecular surface area | CPSA descriptor | -0.050025076973796 |
| RDKit | 2D | FpDensityMorgan1 | Morgan fingerprint density | Topological descriptor | 1.38461538461538 |
| RDKit | 2D | FpDensityMorgan2 | Morgan fingerprint density | Topological descriptor | 2 |
| RDKit | 2D | FpDensityMorgan3 | Morgan fingerprint density | Topological descriptor | 2.53846153846154 |
| PaDEL | 3D | FPSA.1 | PPSA-1 / total molecular surface area | CPSA descriptor | 0.709017891918426 |
| PaDEL | 3D | FPSA.2 | PPSA-2 / total molecular surface area | CPSA descriptor | 0.838253587887837 |
| PaDEL | 3D | FPSA.3 | PPSA-3 / total molecular surface area | CPSA descriptor | 0.060641561280716 |
| RDKit | 1D | fr_Ar_OH | Number of aromatic hydroxyl groups | Constitutional descriptor | 1 |
| RDKit | 1D | fr_benzene | Number of benzene rings | Constitutional descriptor | 1 |
| RDKit | 1D | fr_C_O | Number of carbonyl O | Constitutional descriptor | 1 |
| RDKit | 1D | fr_C_O_noCOO | Number of carbonyl O, excluding COOH | Constitutional descriptor | 1 |
| RDKit | 1D | fr_ester | Number of esters | Constitutional descriptor | 1 |
| RDKit | 1D | fr_ether | Number of ether oxygens | Constitutional descriptor | 1 |
| RDKit | 1D | fr_phenol | Number of phenols | Constitutional descriptor | 1 |
| RDKit | 1D | fr_phenol_noOrthoHbond | Number of phenolic OH excluding ortho intramolecular Hbond substituents | Constitutional descriptor | 1 |
| RDKit | 1D | FractionCSP3 | The fraction of C atoms that are SP3 hybridized. | Constitutional descriptor | 0.3 |
| PaDEL | 2D | fragC | Complexity of a system | PaDEL Fragment Complexity descriptor | 13.03 |
| PaDEL | 2D | GATS1c | Geary autocorrelation - lag 1 / weighted by charges | Auto correlation descriptor | 1.5224548878669 |
| PaDEL | 2D | GATS1e | Geary autocorrelation - lag 1 / weighted by Sanderson electronegativities | Auto correlation descriptor | 0.824832466597161 |
| PaDEL | 2D | GATS1i | Geary autocorrelation - lag 1 / weighted by first ionization potential | Auto correlation descriptor | 1.20132821704064 |
| PaDEL | 2D | GATS1m | Geary autocorrelation - lag 1 / weighted by mass | Auto correlation descriptor | 0.841766473548321 |
| PaDEL | 2D | GATS1p | Geary autocorrelation - lag 1 / weighted by polarizabilities | Auto correlation descriptor | 1.1749612944434 |
| PaDEL | 2D | GATS1v | Geary autocorrelation - lag 1 / weighted by van der Waals volumes | Auto correlation descriptor | 1.04247181203431 |
| PaDEL | 2D | GATS2c | Geary autocorrelation - lag 2 / weighted by charges | Auto correlation descriptor | 0.7632712466763 |
| PaDEL | 2D | GATS2e | Geary autocorrelation - lag 2 / weighted by Sanderson electronegativities | Auto correlation descriptor | 0.730277175341474 |
| PaDEL | 2D | GATS2i | Geary autocorrelation - lag 2 / weighted by first ionization potential | Auto correlation descriptor | 1.12226669655873 |
| PaDEL | 2D | GATS2m | Geary autocorrelation - lag 2 / weighted by mass | Auto correlation descriptor | 0.858003436129136 |
| PaDEL | 2D | GATS2p | Geary autocorrelation - lag 2 / weighted by polarizabilities | Auto correlation descriptor | 1.113541031152 |
| PaDEL | 2D | GATS2v | Geary autocorrelation - lag 2 / weighted by van der Waals volumes | Auto correlation descriptor | 1.03476567031619 |
| PaDEL | 2D | GATS3c | Geary autocorrelation - lag 3 / weighted by charges | Auto correlation descriptor | 0.969432906713972 |
| PaDEL | 2D | GATS3e | Geary autocorrelation - lag 3 / weighted by Sanderson electronegativities | Auto correlation descriptor | 1.01707084239435 |
| PaDEL | 2D | GATS3i | Geary autocorrelation - lag 3 / weighted by first ionization potential | Auto correlation descriptor | 1.08173868035616 |
| PaDEL | 2D | GATS3m | Geary autocorrelation - lag 3 / weighted by mass | Auto correlation descriptor | 0.864176755096102 |
| PaDEL | 2D | GATS3p | Geary autocorrelation - lag 3 / weighted by polarizabilities | Auto correlation descriptor | 1.05070906387016 |
| PaDEL | 2D | GATS3v | Geary autocorrelation - lag 3 / weighted by van der Waals volumes | Auto correlation descriptor | 0.944222337321886 |
| PaDEL | 2D | GATS4c | Geary autocorrelation - lag 4 / weighted by charges | Auto correlation descriptor | 1.46054444127685 |
| PaDEL | 2D | GATS4e | Geary autocorrelation - lag 4 / weighted by Sanderson electronegativities | Auto correlation descriptor | 1.76375550212725 |
| PaDEL | 2D | GATS4i | Geary autocorrelation - lag 4 / weighted by first ionization potential | Auto correlation descriptor | 0.820034181050288 |
| PaDEL | 2D | GATS4m | Geary autocorrelation - lag 4 / weighted by mass | Auto correlation descriptor | 1.18685391733969 |
| PaDEL | 2D | GATS4p | Geary autocorrelation - lag 4 / weighted by polarizabilities | Auto correlation descriptor | 0.795218885936826 |
| PaDEL | 2D | GATS4v | Geary autocorrelation - lag 4 / weighted by van der Waals volumes | Auto correlation descriptor | 0.840094326114775 |
| PaDEL | 2D | GATS5c | Geary autocorrelation - lag 5 / weighted by charges | Auto correlation descriptor | 1.42475012643178 |
| PaDEL | 2D | GATS5e | Geary autocorrelation - lag 5 / weighted by Sanderson electronegativities | Auto correlation descriptor | 1.46895425033269 |
| PaDEL | 2D | GATS5i | Geary autocorrelation - lag 5 / weighted by first ionization potential | Auto correlation descriptor | 1.0331341498175 |
| PaDEL | 2D | GATS5m | Geary autocorrelation - lag 5 / weighted by mass | Auto correlation descriptor | 1.20040580423721 |
| PaDEL | 2D | GATS5p | Geary autocorrelation - lag 5 / weighted by polarizabilities | Auto correlation descriptor | 1.02131199575089 |
| PaDEL | 2D | GATS5v | Geary autocorrelation - lag 5 / weighted by van der Waals volumes | Auto correlation descriptor | 1.04089155280163 |
| PaDEL | 2D | GATS6c | Geary autocorrelation - lag 6 / weighted by charges | Auto correlation descriptor | 0.27968167803907 |
| PaDEL | 2D | GATS6e | Geary autocorrelation - lag 6 / weighted by Sanderson electronegativities | Auto correlation descriptor | 0.551901621748215 |
| PaDEL | 2D | GATS6i | Geary autocorrelation - lag 6 / weighted by first ionization potential | Auto correlation descriptor | 1.06308195722865 |
| PaDEL | 2D | GATS6m | Geary autocorrelation - lag 6 / weighted by mass | Auto correlation descriptor | 1.13063834870491 |
| PaDEL | 2D | GATS6p | Geary autocorrelation - lag 6 / weighted by polarizabilities | Auto correlation descriptor | 1.1218104068664 |
| PaDEL | 2D | GATS6v | Geary autocorrelation - lag 6 / weighted by van der Waals volumes | Auto correlation descriptor | 1.24058830180107 |
| PaDEL | 2D | GATS7c | Geary autocorrelation - lag 7 / weighted by charges | Auto correlation descriptor | 0.667782737183672 |
| PaDEL | 2D | GATS7e | Geary autocorrelation - lag 7 / weighted by Sanderson electronegativities | Auto correlation descriptor | 0.50740615325191 |
| PaDEL | 2D | GATS7i | Geary autocorrelation - lag 7 / weighted by first ionization potential | Auto correlation descriptor | 1.13063802656836 |
| PaDEL | 2D | GATS7m | Geary autocorrelation - lag 7 / weighted by mass | Auto correlation descriptor | 1.04021922404786 |
| PaDEL | 2D | GATS7p | Geary autocorrelation - lag 7 / weighted by polarizabilities | Auto correlation descriptor | 1.17285075585622 |
| PaDEL | 2D | GATS7v | Geary autocorrelation - lag 7 / weighted by van der Waals volumes | Auto correlation descriptor | 1.22480920788037 |
| PaDEL | 2D | GATS8c | Geary autocorrelation - lag 8 / weighted by charges | Auto correlation descriptor | 0.574304341314158 |
| PaDEL | 2D | GATS8e | Geary autocorrelation - lag 8 / weighted by Sanderson electronegativities | Auto correlation descriptor | 0.588017428120268 |
| PaDEL | 2D | GATS8i | Geary autocorrelation - lag 8 / weighted by first ionization potential | Auto correlation descriptor | 0.95811515414354 |
| PaDEL | 2D | GATS8m | Geary autocorrelation - lag 8 / weighted by mass | Auto correlation descriptor | 0.933742294759245 |
| PaDEL | 2D | GATS8p | Geary autocorrelation - lag 8 / weighted by polarizabilities | Auto correlation descriptor | 0.988169887525169 |
| PaDEL | 2D | GATS8v | Geary autocorrelation - lag 8 / weighted by van der Waals volumes | Auto correlation descriptor | 1.03478217474948 |
| PaDEL | 3D | geomDiameter | Geometrical diameter | PaDEL Petitjean Shape Index descriptor | 11.2360335283409 |
| PaDEL | 3D | geomRadius | Geometrical radius (minimum geometric eccentricity) | PaDEL Petitjean Shape Index descriptor | 5.99130415852843 |
| PaDEL | 3D | geomShape | Petitjean geometric shape index | PaDEL Petitjean Shape Index descriptor | 0.87539027080552 |
| PaDEL | 2D | GGI1 | Topological charge index of order 1 | Topological Charge descriptor | 2.5 |
| PaDEL | 2D | GGI2 | Topological charge index of order 2 | Topological Charge descriptor | 1.55555555555556 |
| PaDEL | 2D | GGI3 | Topological charge index of order 3 | Topological Charge descriptor | 0.625 |
| PaDEL | 2D | GGI4 | Topological charge index of order 4 | Topological Charge descriptor | 0.462222222222222 |
| PaDEL | 2D | GGI5 | Topological charge index of order 5 | Topological Charge descriptor | 0.263888888888889 |
| PaDEL | 2D | GGI6 | Topological charge index of order 6 | Topological Charge descriptor | 0.101224489795918 |
| PaDEL | 2D | GGI7 | Topological charge index of order 7 | Topological Charge descriptor | 0.074652777777778 |
| PaDEL | 2D | GGI8 | Topological charge index of order 8 | Topological Charge descriptor | 0.045099521289998 |
| PaDEL | 2D | gmax | Maximum E-State | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | gmin | Minimum E-State | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 3D | GRAV.1 | Gravitational index of heavy atoms | Gravitational Index descriptor | 1062.32086667345 |
| PaDEL | 3D | GRAV.2 | Square root of gravitational index of heavy atoms | Gravitational Index descriptor | 32.5932641303913 |
| PaDEL | 3D | GRAV.3 | Cube root of gravitational index of heavy atoms | Gravitational Index descriptor | 10.2035642633813 |
| PaDEL | 3D | GRAV.4 | Gravitational index of all pairs of atoms (not just bonded pairs) | Gravitational Index descriptor | 1962.70133121788 |
| PaDEL | 3D | GRAV.5 | Square root of gravitational index of all pairs of atoms (not just bonded pairs) | Gravitational Index descriptor | 44.3023851639828 |
| PaDEL | 3D | GRAV.6 | Cube root of gravitational index of all pairs of atoms (not just bonded pairs) | Gravitational Index descriptor | 12.5203962080727 |
| PaDEL | 3D | GRAVH.1 | Gravitational index - hydrogens included | Gravitational Index descriptor | 1189.86078037343 |
| PaDEL | 3D | GRAVH.2 | Square root of hydrogen-included gravitational index | Gravitational Index descriptor | 34.4943586746214 |
| PaDEL | 3D | GRAVH.3 | Cube root of hydrogen-included gravitational index | Gravitational Index descriptor | 10.5965717535076 |
| RDKit | 2D | HallKierAlpha | The Hall-Kier alpha value for a molecule.Rev. Comput. Chem. 2:367-422 (1991). | Topological descriptor | -1.51 |
| Pybel | 1D | HBA1 | Number of Hydrogen Bond Acceptors 1 (JoelLib) | Constitutional descriptor | 15 |
| Pybel | 1D | HBA2 | Number of Hydrogen Bond Acceptors 2 (JoelLib) | Constitutional descriptor | 3 |
| Pybel | 1D | HBD | Number of Hydrogen Bond Donors (JoelLib) | Constitutional descriptor | 1 |
| RDKit | 1D | HeavyAtomCount | Number of heavy atoms of a molecule. | Constitutional descriptor | 13 |
| RDKit | 1D | HeavyAtomMolWt | The average molecular weight of the molecule ignoring hydrogens | Constitutional descriptor | 168.107 |
| PaDEL | 2D | hmax | Maximum H E-State | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | hmin | Minimum H E-State | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | HybRatio | Fraction of sp3 carbons to sp2 carbons | Hybridization Ratio descriptor | 0.3 |
| PaDEL | 2D | IC0 | Information content index (neighborhood symmetry of 0-order) | Information Content descriptor | 1.40410745138709 |
| PaDEL | 2D | IC1 | Information content index (neighborhood symmetry of 1-order) | Information Content descriptor | 3.21779681159859 |
| PaDEL | 2D | IC2 | Information content index (neighborhood symmetry of 2-order) | Information Content descriptor | 3.81366068968818 |
| PaDEL | 2D | IC3 | Information content index (neighborhood symmetry of 3-order) | Information Content descriptor | 4.13366068968818 |
| PaDEL | 2D | IC4 | Information content index (neighborhood symmetry of 4-order) | Information Content descriptor | 4.21366068968818 |
| PaDEL | 2D | IC5 | Information content index (neighborhood symmetry of 5-order) | Information Content descriptor | 4.13366068968818 |
| RDKit | 3D | InertialShapeFactor | Inertial shape factor | Geometrical descriptor | 0.004951418686339 |
| RDKit | 2D | Ipc | the information content of the coefficients of the characteristic polynomial of the adjacency matrix of a hydrogen-suppressed graph of a molecule. | Topological descriptor | 912.232062876205 |
| PaDEL | 2D | JGI1 | Mean topological charge index of order 1 | Topological Charge descriptor | 0.192307692307692 |
| PaDEL | 2D | JGI2 | Mean topological charge index of order 2 | Topological Charge descriptor | 0.097222222222222 |
| PaDEL | 2D | JGI3 | Mean topological charge index of order 3 | Topological Charge descriptor | 0.041666666666667 |
| PaDEL | 2D | JGI4 | Mean topological charge index of order 4 | Topological Charge descriptor | 0.042020202020202 |
| PaDEL | 2D | JGI5 | Mean topological charge index of order 5 | Topological Charge descriptor | 0.029320987654321 |
| PaDEL | 2D | JGI6 | Mean topological charge index of order 6 | Topological Charge descriptor | 0.014460641399417 |
| PaDEL | 2D | JGI7 | Mean topological charge index of order 7 | Topological Charge descriptor | 0.018663194444444 |
| PaDEL | 2D | JGI8 | Mean topological charge index of order 8 | Topological Charge descriptor | 0.022549760644999 |
| PaDEL | 2D | JGT | Global topological charge index | Topological Charge descriptor | 0.458211367359964 |
| RDKit | 2D | Kappa1 | Hall-Kier Kappa1 value | Topological descriptor | 9.57703220191471 |
| RDKit | 2D | Kappa2 | Hall-Kier Kappa2 value | Topological descriptor | 4.49957134236457 |
| RDKit | 2D | Kappa3 | Hall-Kier Kappa2 value | Topological descriptor | 2.78067067862949 |
| PaDEL | 3D | Ke | K global shape index / weighted by relative Sanderson electronegativities | PaDEL WHIM descriptor | 0.806177138102591 |
| PaDEL | 3D | Ki | K global shape index / weighted by relative first ionization potential | PaDEL WHIM descriptor | 0.80461589736777 |
| PaDEL | 2D | Kier1 | First kappa shape index | KappaShape Indices descriptor | 11.0769230769231 |
| PaDEL | 2D | Kier2 | Second kappa shape index | KappaShape Indices descriptor | 5.671875 |
| PaDEL | 2D | Kier3 | Third kappa (κ) shape index | KappaShape Indices descriptor | 3.7037037037037 |
| PaDEL | 3D | Km | K global shape index / weighted by relative mass | PaDEL WHIM descriptor | 0.828653621758707 |
| PaDEL | 3D | Kp | K global shape index / weighted by relative polarizabilities | PaDEL WHIM descriptor | 0.827307752921581 |
| PaDEL | 3D | Ks | K global shape index / weighted by relative I-state | PaDEL WHIM descriptor | 0.805006755236464 |
| PaDEL | 3D | Ku | K global shape index / unweighted | PaDEL WHIM descriptor | 0.808142210842234 |
| PaDEL | 3D | Kv | K global shape index / weighted by relative van der Waals volumes | PaDEL WHIM descriptor | 0.828784109236024 |
| PaDEL | 3D | L1e | 1st component size directional WHIM index / weighted by relative Sanderson electronegativities | PaDEL WHIM descriptor | 11.5601236685443 |
| PaDEL | 3D | L1i | 1st component size directional WHIM index / weighted by relative first ionization potential | PaDEL WHIM descriptor | 11.9651365242279 |
| PaDEL | 3D | L1m | 1st component size directional WHIM index / weighted by relative mass | PaDEL WHIM descriptor | 9.2807377453616 |
| PaDEL | 3D | L1p | 1st component size directional WHIM index / weighted by relative polarizabilities | PaDEL WHIM descriptor | 10.5545630046648 |
| PaDEL | 3D | L1s | 1st component size directional WHIM index / weighted by relative I-state | PaDEL WHIM descriptor | 11.6224452253284 |
| PaDEL | 3D | L1u | 1st component size directional WHIM index / unweighted | PaDEL WHIM descriptor | 11.7367851987492 |
| PaDEL | 3D | L1v | 1st component size directional WHIM index / weighted by relative van der Waals volumes | PaDEL WHIM descriptor | 10.0663118871461 |
| PaDEL | 3D | L2e | 2nd component size directional WHIM index / weighted by relative Sanderson electronegativities | PaDEL WHIM descriptor | 1.53993716717448 |
| PaDEL | 3D | L2i | 2nd component size directional WHIM index / weighted by relative first ionization potential | PaDEL WHIM descriptor | 1.589818396426 |
| PaDEL | 3D | L2m | 2nd component size directional WHIM index / weighted by relative mass | PaDEL WHIM descriptor | 1.17053081757928 |
| PaDEL | 3D | L2p | 2nd component size directional WHIM index / weighted by relative polarizabilities | PaDEL WHIM descriptor | 1.25744915269512 |
| PaDEL | 3D | L2s | 2nd component size directional WHIM index / weighted by relative I-state | PaDEL WHIM descriptor | 1.5595551206537 |
| PaDEL | 3D | L2u | 2nd component size directional WHIM index / unweighted | PaDEL WHIM descriptor | 1.5331085680033 |
| PaDEL | 3D | L2v | 2nd component size directional WHIM index / weighted by relative van der Waals volumes | PaDEL WHIM descriptor | 1.21423297330055 |
| PaDEL | 3D | L3e | 3rd component size directional WHIM index / weighted by relative Sanderson electronegativities | PaDEL WHIM descriptor | 0.17546282564736 |
| PaDEL | 3D | L3i | 3rd component size directional WHIM index / weighted by relative first ionization potential | PaDEL WHIM descriptor | 0.202124709108132 |
| PaDEL | 3D | L3m | 3rd component size directional WHIM index / weighted by relative mass | PaDEL WHIM descriptor | 0.026335524432441 |
| PaDEL | 3D | L3p | 3rd component size directional WHIM index / weighted by relative polarizabilities | PaDEL WHIM descriptor | 0.115775103845489 |
| PaDEL | 3D | L3s | 3rd component size directional WHIM index / weighted by relative I-state | PaDEL WHIM descriptor | 0.177062944716087 |
| PaDEL | 3D | L3u | 3rd component size directional WHIM index / unweighted | PaDEL WHIM descriptor | 0.188259064191531 |
| PaDEL | 3D | L3v | 3rd component size directional WHIM index / weighted by relative van der Waals volumes | PaDEL WHIM descriptor | 0.082826906092985 |
| RDKit | 2D | LabuteASA | Labute's Approximate Surface Area (ASA from MOE) | MOE-type descriptor | 76.9604726588301 |
| PaDEL | 2D | LipoaffinityIndex | Lipoaffinity index | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 3D | LOBMAX | The maximum L/B ratio | Length Over Breadth descriptor | 2.11229680219116 |
| PaDEL | 3D | LOBMIN | The L/B ratio for the rotation that results in the minimum area | Length Over Breadth descriptor | 2.11229680219116 |
| Pybel | 2D | logP | octanol/water partition coefficient | Molecular property descriptor | 1.959 |
| PaDEL | 2D | Mare | Mean atomic Allred-Rochow electronegativities (scaled on carbon atom) | Constitutional descriptor | 0.9904 |
| PaDEL | 2D | MATS1c | Moran autocorrelation - lag 1 / weighted by charges | Auto correlation descriptor | -0.61214493549106 |
| PaDEL | 2D | MATS1e | Moran autocorrelation - lag 1 / weighted by Sanderson electronegativities | Auto correlation descriptor | -0.074603257294746 |
| PaDEL | 2D | MATS1i | Moran autocorrelation - lag 1 / weighted by first ionization potential | Auto correlation descriptor | -0.033836554140891 |
| PaDEL | 2D | MATS1m | Moran autocorrelation - lag 1 / weighted by mass | Auto correlation descriptor | -0.00603173187642 |
| PaDEL | 2D | MATS1p | Moran autocorrelation - lag 1 / weighted by polarizabilities | Auto correlation descriptor | -0.025339971087269 |
| PaDEL | 2D | MATS1v | Moran autocorrelation - lag 1 / weighted by van der Waals volumes | Auto correlation descriptor | -0.003820184904226 |
| PaDEL | 2D | MATS2c | Moran autocorrelation - lag 2 / weighted by charges | Auto correlation descriptor | 0.065278340987335 |
| PaDEL | 2D | MATS2e | Moran autocorrelation - lag 2 / weighted by Sanderson electronegativities | Auto correlation descriptor | 0.131743842722437 |
| PaDEL | 2D | MATS2i | Moran autocorrelation - lag 2 / weighted by first ionization potential | Auto correlation descriptor | -0.064967063055185 |
| PaDEL | 2D | MATS2m | Moran autocorrelation - lag 2 / weighted by mass | Auto correlation descriptor | 0.043728143718555 |
| PaDEL | 2D | MATS2p | Moran autocorrelation - lag 2 / weighted by polarizabilities | Auto correlation descriptor | -0.064656752775363 |
| PaDEL | 2D | MATS2v | Moran autocorrelation - lag 2 / weighted by van der Waals volumes | Auto correlation descriptor | -0.037979592032159 |
| PaDEL | 2D | MATS3c | Moran autocorrelation - lag 3 / weighted by charges | Auto correlation descriptor | 0.089813999219857 |
| PaDEL | 2D | MATS3e | Moran autocorrelation - lag 3 / weighted by Sanderson electronegativities | Auto correlation descriptor | -0.062612037999817 |
| PaDEL | 2D | MATS3i | Moran autocorrelation - lag 3 / weighted by first ionization potential | Auto correlation descriptor | -0.118422332856039 |
| PaDEL | 2D | MATS3m | Moran autocorrelation - lag 3 / weighted by mass | Auto correlation descriptor | 0.095655452209766 |
| PaDEL | 2D | MATS3p | Moran autocorrelation - lag 3 / weighted by polarizabilities | Auto correlation descriptor | -0.087166823527995 |
| PaDEL | 2D | MATS3v | Moran autocorrelation - lag 3 / weighted by van der Waals volumes | Auto correlation descriptor | 0.018876540534874 |
| PaDEL | 2D | MATS4c | Moran autocorrelation - lag 4 / weighted by charges | Auto correlation descriptor | -0.085310304534602 |
| PaDEL | 2D | MATS4e | Moran autocorrelation - lag 4 / weighted by Sanderson electronegativities | Auto correlation descriptor | -0.324125422805483 |
| PaDEL | 2D | MATS4i | Moran autocorrelation - lag 4 / weighted by first ionization potential | Auto correlation descriptor | 0.079217098816962 |
| PaDEL | 2D | MATS4m | Moran autocorrelation - lag 4 / weighted by mass | Auto correlation descriptor | -0.125350269397195 |
| PaDEL | 2D | MATS4p | Moran autocorrelation - lag 4 / weighted by polarizabilities | Auto correlation descriptor | 0.08169433632787 |
| PaDEL | 2D | MATS4v | Moran autocorrelation - lag 4 / weighted by van der Waals volumes | Auto correlation descriptor | 0.03683183259309 |
| PaDEL | 2D | MATS5c | Moran autocorrelation - lag 5 / weighted by charges | Auto correlation descriptor | -0.266836026232917 |
| PaDEL | 2D | MATS5e | Moran autocorrelation - lag 5 / weighted by Sanderson electronegativities | Auto correlation descriptor | -0.261375355433668 |
| PaDEL | 2D | MATS5i | Moran autocorrelation - lag 5 / weighted by first ionization potential | Auto correlation descriptor | -0.058785600959624 |
| PaDEL | 2D | MATS5m | Moran autocorrelation - lag 5 / weighted by mass | Auto correlation descriptor | -0.215077930814094 |
| PaDEL | 2D | MATS5p | Moran autocorrelation - lag 5 / weighted by polarizabilities | Auto correlation descriptor | -0.066648534565526 |
| PaDEL | 2D | MATS5v | Moran autocorrelation - lag 5 / weighted by van der Waals volumes | Auto correlation descriptor | -0.117956409837378 |
| PaDEL | 2D | MATS6c | Moran autocorrelation - lag 6 / weighted by charges | Auto correlation descriptor | 0.476853704155314 |
| PaDEL | 2D | MATS6e | Moran autocorrelation - lag 6 / weighted by Sanderson electronegativities | Auto correlation descriptor | 0.392365259308645 |
| PaDEL | 2D | MATS6i | Moran autocorrelation - lag 6 / weighted by first ionization potential | Auto correlation descriptor | -0.079507997082065 |
| PaDEL | 2D | MATS6m | Moran autocorrelation - lag 6 / weighted by mass | Auto correlation descriptor | -0.195119794546418 |
| PaDEL | 2D | MATS6p | Moran autocorrelation - lag 6 / weighted by polarizabilities | Auto correlation descriptor | -0.142777951162935 |
| PaDEL | 2D | MATS6v | Moran autocorrelation - lag 6 / weighted by van der Waals volumes | Auto correlation descriptor | -0.281039630849365 |
| PaDEL | 2D | MATS7c | Moran autocorrelation - lag 7 / weighted by charges | Auto correlation descriptor | -0.236771904093096 |
| PaDEL | 2D | MATS7e | Moran autocorrelation - lag 7 / weighted by Sanderson electronegativities | Auto correlation descriptor | 0.010669486717436 |
| PaDEL | 2D | MATS7i | Moran autocorrelation - lag 7 / weighted by first ionization potential | Auto correlation descriptor | -0.193694865594633 |
| PaDEL | 2D | MATS7m | Moran autocorrelation - lag 7 / weighted by mass | Auto correlation descriptor | -0.150199499881691 |
| PaDEL | 2D | MATS7p | Moran autocorrelation - lag 7 / weighted by polarizabilities | Auto correlation descriptor | -0.205181762925647 |
| PaDEL | 2D | MATS7v | Moran autocorrelation - lag 7 / weighted by van der Waals volumes | Auto correlation descriptor | -0.214778463384416 |
| PaDEL | 2D | MATS8c | Moran autocorrelation - lag 8 / weighted by charges | Auto correlation descriptor | -0.029542155438815 |
| PaDEL | 2D | MATS8e | Moran autocorrelation - lag 8 / weighted by Sanderson electronegativities | Auto correlation descriptor | 0.025965477453477 |
| PaDEL | 2D | MATS8i | Moran autocorrelation - lag 8 / weighted by first ionization potential | Auto correlation descriptor | -0.100386929417095 |
| PaDEL | 2D | MATS8m | Moran autocorrelation - lag 8 / weighted by mass | Auto correlation descriptor | 0.014215321363177 |
| PaDEL | 2D | MATS8p | Moran autocorrelation - lag 8 / weighted by polarizabilities | Auto correlation descriptor | -0.092570121272871 |
| PaDEL | 2D | MATS8v | Moran autocorrelation - lag 8 / weighted by van der Waals volumes | Auto correlation descriptor | -0.051367012868369 |
| PaDEL | 2D | maxaaaC | Maximum atom-type E-State: ::C: | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxaaCH | Maximum atom-type E-State: :CH: | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxaaN | Maximum atom-type E-State: :N: | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxaaNH | Maximum atom-type E-State: :NH: | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxaaO | Maximum atom-type E-State: :O: | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxaaS | Maximum atom-type E-State: aSa | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxaasC | Maximum atom-type E-State: :C:- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxaaSe | Maximum atom-type E-State: aSea | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxaasN | Maximum atom-type E-State: :N:- | Electrotopological State Atom Type descriptor | NA |
| RDKit | 2D | MaxAbsEStateIndex | Returns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991) | Topological descriptor | 11.2110100151172 |
| RDKit | 2D | MaxAbsPartialCharge | Returns molecular charge descriptors | Topological descriptor | 0.507966178785433 |
| PaDEL | 2D | maxaOm | Maximum atom-type E-State: :O-0.5 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxdCH2 | Maximum atom-type E-State: =CH2 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxddC | Maximum atom-type E-State: =C= | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxddsAs | Maximum atom-type E-State: -=As= | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxddsN | Maximum atom-type E-State: -N<< | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxddsP | Maximum atom-type E-State: -=P= | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxddssS | Maximum atom-type E-State: >S== | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxddssSe | Maximum atom-type E-State: -=Se=- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | MAXDN | Maximum negative intrinsic state di€fference in the molecule. Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777. | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | MAXDN2 | Maximum negative intrinsic state di€fference in the molecule. Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777. | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxdNH | Maximum atom-type E-State: =NH | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxdO | Maximum atom-type E-State: =O | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | MAXDP | Maximum positive intrinsic state di€fference in the molecule. Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777. | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | MAXDP2 | Maximum positive intrinsic state di€fference in the molecule. Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777. | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxdS | Maximum atom-type E-State: =S | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxdsCH | Maximum atom-type E-State: =CH- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxdSe | Maximum atom-type E-State: =Se | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxdsN | Maximum atom-type E-State: =N- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxdssC | Maximum atom-type E-State: =C< | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxdssS | Maximum atom-type E-State: >S= | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxdsssAs | Maximum atom-type E-State: ->As= | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxdssSe | Maximum atom-type E-State: >Se= | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxdsssP | Maximum atom-type E-State: ->P= | Electrotopological State Atom Type descriptor | NA |
| RDKit | 2D | MaxEStateIndex | Returns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991) | Topological descriptor | 11.2110100151172 |
| PaDEL | 2D | maxHaaCH | Maximum atom-type H E-State: :CH: | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxHaaNH | Maximum atom-type H E-State: :NH: | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxHAvin | Maximum atom-type H E-State: HÂ on C vinyl bonded to C aromatic | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxHBa | Maximum E-States for (strong) Hydrogen Bond acceptors | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxHBd | Maximum E-States for (strong) Hydrogen Bond donors | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxHBint10 | Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 10 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxHBint2 | Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 2 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxHBint3 | Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 3 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxHBint4 | Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 4 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxHBint5 | Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 5 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxHBint6 | Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 6 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxHBint7 | Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 7 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxHBint8 | Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 8 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxHBint9 | Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 9 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxHCHnX | Maximum atom-type H E-State: CHnX | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxHCsats | Maximum atom-type H E-State: HÂ bonded to B, Si, P, Ge, As, Se, Sn or Pb | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxHCsatu | Maximum atom-type H E-State: HÂ on C sp3 bonded to unsaturated C | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxHdCH2 | Maximum atom-type H E-State: =CH2 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxHdNH | Maximum atom-type H E-State: =NH | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxHdsCH | Maximum atom-type H E-State: =CH- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxHmisc | Maximum atom-type H E-State: HÂ bonded to B, Si, P, Ge, As, Se, Sn or Pb | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxHother | Maximum atom-type H E-State: HÂ on aaCH, dCH2 or dsCH | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxHsNH2 | Maximum atom-type H E-State: -NH2 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxHsNH3p | Maximum atom-type H E-State: -NH3+ | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxHsOH | Maximum atom-type H E-State: -OH | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxHsSH | Maximum atom-type H E-State: -SH | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxHssNH | Maximum atom-type H E-State: -NH- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxHssNH2p | Maximum atom-type H E-State: -NH2-+ | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxHsssNHp | Maximum atom-type H E-State: >NH-+ | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxHtCH | Maximum atom-type H E-State: #CH | Electrotopological State Atom Type descriptor | NA |
| RDKit | 2D | MaxPartialCharge | Returns molecular charge descriptors | Topological descriptor | 0.337621674542141 |
| PaDEL | 2D | maxsAsH2 | Maximum atom-type E-State: -AsH2 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxsBH2 | Maximum atom-type E-State: -BH2 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxsBr | Maximum atom-type E-State: -Br | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxsCH3 | Maximum atom-type E-State: -CH3 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxsCl | Maximum atom-type E-State: -Cl | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxsF | Maximum atom-type E-State: -F | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxsGeH3 | Maximum atom-type E-State: -GeH3 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxsI | Maximum atom-type E-State: -I | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxsLi | Maximum atom-type E-State: -Li | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxSm | Maximum atom-type E-State: -S- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxsNH2 | Maximum atom-type E-State: -NH2 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxsNH3p | Maximum atom-type E-State: -NH3+ | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxsOH | Maximum atom-type E-State: -OH | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxsOm | Maximum atom-type E-State: -O- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxsPbH3 | Maximum atom-type E-State: -PbH3 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxsPH2 | Maximum atom-type E-State: -PH2 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxssAsH | Maximum atom-type E-State: -AsH- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxssBe | Maximum atom-type E-State: -Be- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxssBH | Maximum atom-type E-State: -BH- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxssCH2 | Maximum atom-type E-State: -CH2- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxsSeH | Maximum atom-type E-State: -SeH | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxssGeH2 | Maximum atom-type E-State: -GeH2- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxsSH | Maximum atom-type E-State: -SH | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxsSiH3 | Maximum atom-type E-State: -SiH3 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxssNH | Maximum atom-type E-State: -NH- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxssNH2p | Maximum atom-type E-State: -NH2-+ | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxsSnH3 | Maximum atom-type E-State: -SnH3 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxssO | Maximum atom-type E-State: -O- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxssPbH2 | Maximum atom-type E-State: -PbH2- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxssPH | Maximum atom-type E-State: -PH- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxssS | Maximum atom-type E-State: -S- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxsssAs | Maximum atom-type E-State: >As- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxsssB | Maximum atom-type E-State: -B< | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxsssCH | Maximum atom-type E-State: >CH- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxssSe | Maximum atom-type E-State: -Se- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxsssGeH | Maximum atom-type E-State: >GeH- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxssSiH2 | Maximum atom-type E-State: -SiH2- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxsssN | Maximum atom-type E-State: >N- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxssSnH2 | Maximum atom-type E-State: -SnH2- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxsssNHp | Maximum atom-type E-State: >NH-+ | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxsssP | Maximum atom-type E-State: >P- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxsssPbH | Maximum atom-type E-State: >PbH- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxssssBem | Maximum atom-type E-State: >Be<-2 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxssssBm | Maximum atom-type E-State: >B<- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxssssC | Maximum atom-type E-State: >C< | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxssssGe | Maximum atom-type E-State: >Ge< | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxsssSiH | Maximum atom-type E-State: >SiH- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxsssSnH | Maximum atom-type E-State: >SnH- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxssssNp | Maximum atom-type E-State: >N<+ | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxssssPb | Maximum atom-type E-State: >Pb< | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxsssssAs | Maximum atom-type E-State: ->As< | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxssssSi | Maximum atom-type E-State: >Si< | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxssssSn | Maximum atom-type E-State: >Sn< | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxsssssP | Maximum atom-type E-State: ->P< | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxssssssS | Maximum atom-type E-State: >S<< | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxssssssSe | Maximum atom-type E-State: >Se<< | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxtCH | Maximum atom-type E-State: #CH | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxtN | Maximum atom-type E-State: #N | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxtsC | Maximum atom-type E-State: #C- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxwHBa | Maximum E-States for weak Hydrogen Bond acceptors | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxwHBd | Maximum E-States for weak Hydrogen Bond donors | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | McGowan_Volume | McGowan characteristic volume | McGowan Volume descriptor | 1.4131 |
| PaDEL | 2D | MDEC.12 | Molecular distance edge between all primary and secondary carbons | MDE descriptor | 1.53778807095901 |
| PaDEL | 2D | MDEC.13 | Molecular distance edge between all primary and tertiary carbons | MDE descriptor | 0.552604724796058 |
| PaDEL | 2D | MDEC.22 | Molecular distance edge between all secondary carbons | MDE descriptor | 5.03405078222385 |
| PaDEL | 2D | MDEC.23 | Molecular distance edge between all secondary and tertiary carbons | MDE descriptor | 8.10121290106743 |
| PaDEL | 2D | MDEC.33 | Molecular distance edge between all tertiary carbons | MDE descriptor | 1.31037069710445 |
| PaDEL | 2D | MDEO.11 | Molecular distance edge between all primary oxygens | MDE descriptor | 0.166666666666667 |
| PaDEL | 2D | MDEO.12 | Molecular distance edge between all primary and secondary oxygens | MDE descriptor | 0.577350269189626 |
| PaDEL | 2D | meanI | Mean intrinsic state values I | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | Mi | Mean first first ionization potentials (scaled on carbon atom) | Constitutional descriptor | 7.5841548742515 |
| PaDEL | 2D | MIC0 | Modified information content index (neighborhood symmetry of 0-order) | Information Content descriptor | 12.728710253734 |
| PaDEL | 2D | MIC1 | Modified information content index (neighborhood symmetry of 1-order) | Information Content descriptor | 28.4956587405453 |
| PaDEL | 2D | MIC2 | Modified information content index (neighborhood symmetry of 2-order) | Information Content descriptor | 30.8549332674286 |
| PaDEL | 2D | MIC3 | Modified information content index (neighborhood symmetry of 3-order) | Information Content descriptor | 32.9361852725486 |
| PaDEL | 2D | MIC4 | Modified information content index (neighborhood symmetry of 4-order) | Information Content descriptor | 32.1374372776686 |
| PaDEL | 2D | MIC5 | Modified information content index (neighborhood symmetry of 5-order) | Information Content descriptor | 32.0568112751086 |
| PaDEL | 2D | minaaaC | Minimum atom-type E-State: ::C: | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minaaCH | Minimum atom-type E-State: :CH: | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minaaN | Minimum atom-type E-State: :N: | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minaaNH | Minimum atom-type E-State: :NH: | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minaaO | Minimum atom-type E-State: :O: | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minaaS | Minimum atom-type E-State: aSa | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minaasC | Minimum atom-type E-State: :C:- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minaaSe | Minimum atom-type E-State: aSea | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minaasN | Minimum atom-type E-State: :N:- | Electrotopological State Atom Type descriptor | NA |
| RDKit | 2D | MinAbsEStateIndex | Returns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991) | Topological descriptor | 0.145408819391955 |
| RDKit | 2D | MinAbsPartialCharge | Returns molecular charge descriptors | Topological descriptor | 0.337621674542141 |
| PaDEL | 2D | minaOm | Minimum atom-type E-State: :O-0.5 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | mindCH2 | Minimum atom-type E-State: =CH2 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minddC | Minimum atom-type E-State: =C= | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minddsAs | Minimum atom-type E-State: -=As= | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minddsN | Minimum atom-type E-State: -N<< | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minddsP | Minimum atom-type E-State: -=P= | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minddssS | Minimum atom-type E-State: >S== | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minddssSe | Minimum atom-type E-State: -=Se=- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | mindNH | Minimum atom-type E-State: =NH | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | mindO | Minimum atom-type E-State: =O | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | mindS | Minimum atom-type E-State: =S | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | mindsCH | Minimum atom-type E-State: =CH- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | mindSe | Minimum atom-type E-State: =Se | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | mindsN | Minimum atom-type E-State: =N- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | mindssC | Minimum atom-type E-State: =C< | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | mindssS | Minimum atom-type E-State: >S= | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | mindsssAs | Minimum atom-type E-State: ->As= | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | mindssSe | Minimum atom-type E-State: >Se= | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | mindsssP | Minimum atom-type E-State: ->P= | Electrotopological State Atom Type descriptor | NA |
| RDKit | 2D | MinEStateIndex | Returns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991) | Topological descriptor | -0.345509259259259 |
| PaDEL | 2D | minHaaCH | Minimum atom-type H E-State: :CH: | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minHaaNH | Minimum atom-type H E-State: :NH: | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minHAvin | Minimum atom-type H E-State: HÂ on C vinyl bonded to C aromatic | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minHBa | Minimum E-States for (strong) Hydrogen Bond acceptors | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minHBd | Minimum E-States for (strong) Hydrogen Bond donors | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minHBint10 | Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 10 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minHBint2 | Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 2 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minHBint3 | Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 3 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minHBint4 | Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 4 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minHBint5 | Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 5 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minHBint6 | Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 6 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minHBint7 | Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 7 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minHBint8 | Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 8 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minHBint9 | Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 9 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minHCHnX | Minimum atom-type H E-State: CHnX | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minHCsats | Minimum atom-type H E-State: HÂ bonded to B, Si, P, Ge, As, Se, Sn or Pb | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minHCsatu | Minimum atom-type H E-State: HÂ on C sp3 bonded to unsaturated C | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minHdCH2 | Minimum atom-type H E-State: =CH2 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minHdNH | Minimum atom-type H E-State: =NH | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minHdsCH | Minimum atom-type H E-State: =CH- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minHmisc | Minimum atom-type H E-State: HÂ bonded to B, Si, P, Ge, As, Se, Sn or Pb | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minHother | Minimum atom-type H E-State: HÂ on aaCH, dCH2 or dsCH | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minHsNH2 | Minimum atom-type H E-State: -NH2 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minHsNH3p | Minimum atom-type H E-State: -NH3+ | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minHsOH | Minimum atom-type H E-State: -OH | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minHsSH | Minimum atom-type H E-State: -SH | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minHssNH | Minimum atom-type H E-State: -NH- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minHssNH2p | Minimum atom-type H E-State: -NH2-+ | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minHsssNHp | Minimum atom-type H E-State: >NH-+ | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minHtCH | Minimum atom-type H E-State: #CH | Electrotopological State Atom Type descriptor | NA |
| RDKit | 2D | MinPartialCharge | Returns molecular charge descriptors | Topological descriptor | -0.507966178785433 |
| PaDEL | 2D | minsAsH2 | Minimum atom-type E-State: -AsH2 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minsBH2 | Minimum atom-type E-State: -BH2 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minsBr | Minimum atom-type E-State: -Br | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minsCH3 | Minimum atom-type E-State: -CH3 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minsCl | Minimum atom-type E-State: -Cl | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minsF | Minimum atom-type E-State: -F | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minsGeH3 | Minimum atom-type E-State: -GeH3 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minsI | Minimum atom-type E-State: -I | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minsLi | Minimum atom-type E-State: -Li | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minSm | Minimum atom-type E-State: -S- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minsNH2 | Minimum atom-type E-State: -NH2 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minsNH3p | Minimum atom-type E-State: -NH3+ | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minsOH | Minimum atom-type E-State: -OH | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minsOm | Minimum atom-type E-State: -O- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minsPbH3 | Minimum atom-type E-State: -PbH3 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minsPH2 | Minimum atom-type E-State: -PH2 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minssAsH | Minimum atom-type E-State: -AsH- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minssBe | Minimum atom-type E-State: -Be- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minssBH | Minimum atom-type E-State: -BH- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minssCH2 | Minimum atom-type E-State: -CH2- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minsSeH | Minimum atom-type E-State: -SeH | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minssGeH2 | Minimum atom-type E-State: -GeH2- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minsSH | Minimum atom-type E-State: -SH | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minsSiH3 | Minimum atom-type E-State: -SiH3 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minssNH | Minimum atom-type E-State: -NH- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minssNH2p | Minimum atom-type E-State: -NH2-+ | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minsSnH3 | Minimum atom-type E-State: -SnH3 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minssO | Minimum atom-type E-State: -O- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minssPbH2 | Minimum atom-type E-State: -PbH2- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minssPH | Minimum atom-type E-State: -PH- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minssS | Minimum atom-type E-State: -S- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minsssAs | Minimum atom-type E-State: >As- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minsssB | Minimum atom-type E-State: -B< | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minsssCH | Minimum atom-type E-State: >CH- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minssSe | Minimum atom-type E-State: -Se- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minsssGeH | Minimum atom-type E-State: >GeH- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minssSiH2 | Minimum atom-type E-State: -SiH2- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minsssN | Minimum atom-type E-State: >N- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minssSnH2 | Minimum atom-type E-State: -SnH2- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minsssNHp | Minimum atom-type E-State: >NH-+ | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minsssP | Minimum atom-type E-State: >P- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minsssPbH | Minimum atom-type E-State: >PbH- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minssssBem | Minimum atom-type E-State: >Be<-2 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minssssBm | Minimum atom-type E-State: >B<- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minssssC | Minimum atom-type E-State: >C< | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minssssGe | Minimum atom-type E-State: >Ge< | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minsssSiH | Minimum atom-type E-State: >SiH- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minsssSnH | Minimum atom-type E-State: >SnH- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minssssNp | Minimum atom-type E-State: >N<+ | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minssssPb | Minimum atom-type E-State: >Pb< | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minsssssAs | Minimum atom-type E-State: ->As< | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minssssSi | Minimum atom-type E-State: >Si< | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minssssSn | Minimum atom-type E-State: >Sn< | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minsssssP | Minimum atom-type E-State: ->P< | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minssssssS | Minimum atom-type E-State: >S<< | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minssssssSe | Minimum atom-type E-State: >Se<< | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | mintCH | Minimum atom-type E-State: #CH | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | mintN | Minimum atom-type E-State: #N | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | mintsC | Minimum atom-type E-State: #C- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minwHBa | Minimum E-States for weak Hydrogen Bond acceptors | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minwHBd | Minimum E-States for weak Hydrogen Bond donors | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | MLFER_A | Overall or summation solute hydrogen bond acidity | MLFER descriptor | 0.546 |
| PaDEL | 2D | MLFER_BH | Overall or summation solute hydrogen bond basicity | MLFER descriptor | 0.768 |
| PaDEL | 2D | MLFER_BO | Overall or summation solute hydrogen bond basicity | MLFER descriptor | 0.765 |
| PaDEL | 2D | MLFER_E | Excessive molar refraction | MLFER descriptor | 0.877 |
| PaDEL | 2D | MLFER_L | Solute gas-hexadecane partition coefficient | MLFER descriptor | 6.334 |
| PaDEL | 2D | MLFER_S | Combined dipolarity/polarizability | MLFER descriptor | 1.282 |
| PaDEL | 2D | MLogP | Mannhold LogP | Mannhold LogP descriptor | 2.23 |
| RDKit | 2D | MolLogP | Wildman-Crippen LogP value.Wildman and Crippen JCICS 39:868-73 (1999) | Molecular property descriptor | 1.959 |
| RDKit | 2D | MolMR | Wildman-Crippen MR value.Wildman and Crippen JCICS 39:868-73 (1999) | Molecular property descriptor | 48.6803 |
| RDKit | 2D | MolWt | The average molecular weight of the molecule | Molecular property descriptor | 180.203 |
| PaDEL | 3D | MOMI.R | Radius of gyration | Moment Of Inertia descriptor | 5.43203783130633 |
| PaDEL | 3D | MOMI.X | Moment of inertia along X axis | Moment Of Inertia descriptor | 1795.37325179667 |
| PaDEL | 3D | MOMI.XY | X/Y | Moment Of Inertia descriptor | 1.12664902440826 |
| PaDEL | 3D | MOMI.XZ | X/Z | Moment Of Inertia descriptor | 8.49633533508271 |
| PaDEL | 3D | MOMI.Y | Moment of inertia along Y axis | Moment Of Inertia descriptor | 1593.55150796818 |
| PaDEL | 3D | MOMI.YZ | Y/Z | Moment Of Inertia descriptor | 7.54124412395878 |
| PaDEL | 3D | MOMI.Z | Moment of inertia along Z axis | Moment Of Inertia descriptor | 211.311486775162 |
| PaDEL | 2D | Mp | Mean atomic polarizabilities (scaled on carbon atom) | Constitutional descriptor | 0.649281820359281 |
| PaDEL | 2D | MPC10 | Molecular path count of order 10 | Path Count descriptor | 2 |
| PaDEL | 2D | MPC2 | Molecular path count of order 2 | Path Count descriptor | 16 |
| PaDEL | 2D | MPC3 | Molecular path count of order 3 | Path Count descriptor | 18 |
| PaDEL | 2D | MPC4 | Molecular path count of order 4 | Path Count descriptor | 19 |
| PaDEL | 2D | MPC5 | Molecular path count of order 5 | Path Count descriptor | 22 |
| PaDEL | 2D | MPC6 | Molecular path count of order 6 | Path Count descriptor | 18 |
| PaDEL | 2D | MPC7 | Molecular path count of order 7 | Path Count descriptor | 12 |
| PaDEL | 2D | MPC8 | Molecular path count of order 8 | Path Count descriptor | 8 |
| PaDEL | 2D | MPC9 | Molecular path count of order 9 | Path Count descriptor | 6 |
| PaDEL | 2D | Mpe | Mean atomic Pauling electronegativities (scaled on carbon atom) | Constitutional descriptor | 0.976 |
| Pybel | 2D | MR | molar refractivity | Molecular property descriptor | 49.3585 |
| PaDEL | 2D | Mse | Mean atomic Sanderson electronegativities (scaled on carbon atom) | Constitutional descriptor | 1.0127603787327 |
| PaDEL | 2D | Mv | Mean atomic van der Waals volumes (scaled on carbon atom) | Constitutional descriptor | 0.615814565438632 |
| Pybel | 2D | MW | Molecular weight | PaDEL Weight descriptor | 180.20048 |
| PaDEL | 2D | MW | Molecular weight | PaDEL Weight descriptor | 180.078644244 |
| PaDEL | 2D | MWC10 | Molecular walk count of order 10 | WalkCount descriptor | 10.4930226879724 |
| PaDEL | 2D | MWC2 | Molecular walk count of order 2 | WalkCount descriptor | 4.07753744390572 |
| PaDEL | 2D | MWC3 | Molecular walk count of order 3 | WalkCount descriptor | 4.84418708645859 |
| PaDEL | 2D | MWC4 | Molecular walk count of order 4 | WalkCount descriptor | 5.64544689764324 |
| PaDEL | 2D | MWC5 | Molecular walk count of order 5 | WalkCount descriptor | 6.44094654063292 |
| PaDEL | 2D | MWC6 | Molecular walk count of order 6 | WalkCount descriptor | 7.25063551189868 |
| PaDEL | 2D | MWC7 | Molecular walk count of order 7 | WalkCount descriptor | 8.05547514175727 |
| PaDEL | 2D | MWC8 | Molecular walk count of order 8 | WalkCount descriptor | 8.86911686592948 |
| PaDEL | 2D | MWC9 | Molecular walk count of order 9 | WalkCount descriptor | 9.67752753871234 |
| PaDEL | 2D | n6Ring | Number of 6-membered rings | Ring Count descriptor | 1 |
| PaDEL | 2D | naaaC | Count of atom-type E-State: ::C: | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | naaCH | Count of atom-type E-State: :CH: | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | naaN | Count of atom-type E-State: :N: | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | naaNH | Count of atom-type E-State: :NH: | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | naaO | Count of atom-type E-State: :O: | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | naaS | Count of atom-type E-State: aSa | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | naasC | Count of atom-type E-State: :C:- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | naaSe | Count of atom-type E-State: aSea | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | naasN | Count of atom-type E-State: :N:- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | naOm | Count of atom-type E-State: :O-0.5 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nAtom | Number of atoms | Atom Count descriptor | 25 |
| PaDEL | 2D | nAtomLAC | Number of atoms in the longest aliphatic chain | Longest Aliphatic Chain descriptor | 3 |
| PaDEL | 2D | nAtomLC | Number of atoms in the largest chain | Largest Chain descriptor | 6 |
| PaDEL | 2D | nAtomP | Number of atoms in the largest pi system | Largest Pi System descriptor | 10 |
| PaDEL | 2D | nBonds | Number of bonds | PaDEL Bond Count descriptor | 13 |
| PaDEL | 2D | nBonds2 | Total number of bonds (including bonds to hydrogens) | PaDEL Bond Count descriptor | 25 |
| PaDEL | 2D | nBondsD | Number of double bonds | PaDEL Bond Count descriptor | 4 |
| PaDEL | 2D | nBondsD2 | Total number of double bonds | PaDEL Bond Count descriptor | 4 |
| PaDEL | 2D | nBondsM | Total number of bonds that have bond order greater than one (aromatic bonds have bond order 1.5). | PaDEL Bond Count descriptor | 4 |
| PaDEL | 2D | nBondsS | Number of single bonds (including bonds with hydrogen) | PaDEL Bond Count descriptor | 21 |
| PaDEL | 2D | nBondsS2 | Total number of single bonds | PaDEL Bond Count descriptor | 21 |
| PaDEL | 2D | nBondsS3 | Total number of single bonds | PaDEL Bond Count descriptor | 9 |
| PaDEL | 2D | nC | Number of carbon atoms | Atom Count descriptor | 10 |
| PaDEL | 2D | ndCH2 | Count of atom-type E-State: =CH2 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nddC | Count of atom-type E-State: =C= | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nddsAs | Count of atom-type E-State: -=As= | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nddsN | Count of atom-type E-State: -N<< | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nddsP | Count of atom-type E-State: -=P= | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nddssS | Count of atom-type E-State: >S== | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nddssSe | Count of atom-type E-State: -=Se=- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | ndNH | Count of atom-type E-State: =NH | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | ndO | Count of atom-type E-State: =O | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | ndS | Count of atom-type E-State: =S | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | ndsCH | Count of atom-type E-State: =CH- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | ndSe | Count of atom-type E-State: =Se | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | ndsN | Count of atom-type E-State: =N- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | ndssC | Count of atom-type E-State: =C< | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | ndssS | Count of atom-type E-State: >S= | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | ndsssAs | Count of atom-type E-State: ->As= | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | ndssSe | Count of atom-type E-State: >Se= | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | ndsssP | Count of atom-type E-State: ->P= | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nH | Number of hydrogen atoms | Atom Count descriptor | 12 |
| PaDEL | 2D | nHaaCH | Count of atom-type H E-State: :CH: | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nHaaNH | Count of atom-type H E-State: :NH: | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nHAvin | Count of atom-type H E-State: HÂ on C vinyl bonded to C aromatic | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nHBa | Count of E-States for (strong) Hydrogen Bond acceptors | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nHBAcc | Number of hydrogen bond acceptors (using CDK HBondAcceptorCountDescriptor algorithm) | PaDEL HBond Acceptor Count descriptor | 3 |
| PaDEL | 2D | nHBAcc_Lipinski | Number of hydrogen bond acceptors | PaDEL HBond Acceptor Count descriptor | 3 |
| PaDEL | 2D | nHBAcc2 | Number of hydrogen bond acceptors | PaDEL HBond Acceptor Count descriptor | 3 |
| PaDEL | 2D | nHBAcc3 | Number of hydrogen bond acceptors | PaDEL HBond Acceptor Count descriptor | 3 |
| PaDEL | 2D | nHBd | Count of E-States for (strong) Hydrogen Bond donors | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nHBDon | Number of hydrogen bond donors (using CDK HBondDonorCountDescriptor algorithm) | PaDEL HBond Donor Count descriptor | 1 |
| PaDEL | 2D | nHBDon_Lipinski | Number of hydrogen bond donors (using Lipinski's definition: Any OH or NH. Each available hydrogen atom is counted as one hydrogen bond donor) | PaDEL HBond Donor Count descriptor | 1 |
| PaDEL | 2D | nHBint10 | Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 10 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nHBint2 | Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 2 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nHBint3 | Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 3 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nHBint4 | Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 4 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nHBint5 | Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 5 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nHBint6 | Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 6 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nHBint7 | Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 7 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nHBint8 | Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 8 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nHBint9 | Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 9 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nHCHnX | Count of atom-type H E-State: CHnX | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nHCsats | Count of atom-type H E-State: HÂ bonded to B, Si, P, Ge, As, Se, Sn or Pb | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nHCsatu | Count of atom-type H E-State: HÂ on C sp3 bonded to unsaturated C | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nHdCH2 | Count of atom-type H E-State: =CH2 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nHdNH | Count of atom-type H E-State: =NH | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nHdsCH | Count of atom-type H E-State: =CH- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nHeavyAtom | Number of heavy atoms (i.e. not hydrogen) | Atom Count descriptor | 13 |
| PaDEL | 2D | nHmisc | Count of atom-type H E-State: HÂ bonded to B, Si, P, Ge, As, Se, Sn or Pb | Electrotopological State Atom Type descriptor | NA |
| RDKit | 1D | NHOHCount | Number of NHs or OHs | Constitutional descriptor | 1 |
| PaDEL | 2D | nHother | Count of atom-type H E-State: HÂ on aaCH, dCH2 or dsCH | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nHsNH2 | Count of atom-type H E-State: -NH2 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nHsNH3p | Count of atom-type H E-State: -NH3+ | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nHsOH | Count of atom-type H E-State: -OH | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nHsSH | Count of atom-type H E-State: -SH | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nHssNH | Count of atom-type H E-State: -NH- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nHssNH2p | Count of atom-type H E-State: -NH2-+ | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nHsssNHp | Count of atom-type H E-State: >NH-+ | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nHtCH | Count of atom-type H E-State: #CH | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nO | Number of oxygen atoms | Atom Count descriptor | 3 |
| RDKit | 1D | NOCount | Number of Nitrogens and Oxygens | Constitutional descriptor | 3 |
| RDKit | 3D | NPR1 | Normalized principal moments ratio 1 | Geometrical descriptor | 0.113984054853103 |
| RDKit | 3D | NPR2 | Normalized principal moments ratio 2 | Geometrical descriptor | 0.886018081432758 |
| PaDEL | 2D | nRing | Number of rings | Ring Count descriptor | 1 |
| PaDEL | 2D | nRotB | Number of rotatable bonds, excluding terminal bonds | PaDEL Rotatable Bonds Count descriptor | 4 |
| PaDEL | 2D | nRotBt | Number of rotatable bonds, including terminal bonds | PaDEL Rotatable Bonds Count descriptor | 6 |
| PaDEL | 2D | nsAsH2 | Count of atom-type E-State: -AsH2 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nsBH2 | Count of atom-type E-State: -BH2 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nsBr | Count of atom-type E-State: -Br | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nsCH3 | Count of atom-type E-State: -CH3 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nsCl | Count of atom-type E-State: -Cl | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nsF | Count of atom-type E-State: -F | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nsGeH3 | Count of atom-type E-State: -GeH3 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nsI | Count of atom-type E-State: -I | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nsLi | Count of atom-type E-State: -Li | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nSm | Count of atom-type E-State: -S- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nsNH2 | Count of atom-type E-State: -NH2 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nsNH3p | Count of atom-type E-State: -NH3+ | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nsOH | Count of atom-type E-State: -OH | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nsOm | Count of atom-type E-State: -O- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nsPbH3 | Count of atom-type E-State: -PbH3 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nsPH2 | Count of atom-type E-State: -PH2 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nssAsH | Count of atom-type E-State: -AsH- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nssBe | Count of atom-type E-State: -Be- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nssBH | Count of atom-type E-State: -BH- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nssCH2 | Count of atom-type E-State: -CH2- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nsSeH | Count of atom-type E-State: -SeH | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nssGeH2 | Count of atom-type E-State: -GeH2- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nsSH | Count of atom-type E-State: -SH | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nsSiH3 | Count of atom-type E-State: -SiH3 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nssNH | Count of atom-type E-State: -NH- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nssNH2p | Count of atom-type E-State: -NH2-+ | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nsSnH3 | Count of atom-type E-State: -SnH3 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nssO | Count of atom-type E-State: -O- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nssPbH2 | Count of atom-type E-State: -PbH2- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nssPH | Count of atom-type E-State: -PH- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nssS | Count of atom-type E-State: -S- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nsssAs | Count of atom-type E-State: >As- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nsssB | Count of atom-type E-State: -B< | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nsssCH | Count of atom-type E-State: >CH- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nssSe | Count of atom-type E-State: -Se- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nsssGeH | Count of atom-type E-State: >GeH- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nssSiH2 | Count of atom-type E-State: -SiH2- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nsssN | Count of atom-type E-State: >N- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nssSnH2 | Count of atom-type E-State: -SnH2- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nsssNHp | Count of atom-type E-State: >NH-+ | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nsssP | Count of atom-type E-State: >P- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nsssPbH | Count of atom-type E-State: >PbH- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nssssBem | Count of atom-type E-State: >Be<-2 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nssssBm | Count of atom-type E-State: >B<- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nssssC | Count of atom-type E-State: >C< | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nssssGe | Count of atom-type E-State: >Ge< | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nsssSiH | Count of atom-type E-State: >SiH- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nsssSnH | Count of atom-type E-State: >SnH- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nssssNp | Count of atom-type E-State: >N<+ | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nssssPb | Count of atom-type E-State: >Pb< | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nsssssAs | Count of atom-type E-State: ->As< | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nssssSi | Count of atom-type E-State: >Si< | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nssssSn | Count of atom-type E-State: >Sn< | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nsssssP | Count of atom-type E-State: ->P< | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nssssssS | Count of atom-type E-State: >S<< | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nssssssSe | Count of atom-type E-State: >Se<< | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nT6Ring | Number of 6-membered rings (includes counts from fused rings) | Ring Count descriptor | 1 |
| PaDEL | 2D | ntCH | Count of atom-type E-State: #CH | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | ntN | Count of atom-type E-State: #N | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nTRing | Number of rings (includes counts from fused rings) | Ring Count descriptor | 1 |
| PaDEL | 2D | ntsC | Count of atom-type E-State: #C- | Electrotopological State Atom Type descriptor | NA |
| RDKit | 1D | NumAromaticCarbocycles | The number of aromatic carbocycles for a molecule | Constitutional descriptor | 1 |
| RDKit | 1D | NumAromaticRings | The number of aromatic rings for a molecule | Constitutional descriptor | 1 |
| RDKit | 1D | NumHAcceptors | Number of Hydrogen Bond Acceptors | Constitutional descriptor | 3 |
| RDKit | 1D | NumHDonors | Number of Hydrogen Bond Donors | Constitutional descriptor | 1 |
| RDKit | 1D | NumHeteroatoms | Number of Heteroatoms | Constitutional descriptor | 3 |
| RDKit | 1D | NumRotatableBonds | Number of Rotatable Bonds | Constitutional descriptor | 3 |
| RDKit | 1D | NumValenceElectrons | The number of valence electrons the molecule has | Constitutional descriptor | 70 |
| PaDEL | 2D | nwHBa | Count of E-States for weak Hydrogen Bond acceptors | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nwHBd | Count of E-States for weak Hydrogen Bond donors | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 3D | P1e | 1st component shape directional WHIM index / weighted by relative Sanderson electronegativities | PaDEL WHIM descriptor | 0.87078475873506 |
| PaDEL | 3D | P1i | 1st component shape directional WHIM index / weighted by relative first ionization potential | PaDEL WHIM descriptor | 0.869743931578513 |
| PaDEL | 3D | P1m | 1st component shape directional WHIM index / weighted by relative mass | PaDEL WHIM descriptor | 0.885769081172471 |
| PaDEL | 3D | P1p | 1st component shape directional WHIM index / weighted by relative polarizabilities | PaDEL WHIM descriptor | 0.884871835281054 |
| PaDEL | 3D | P1s | 1st component shape directional WHIM index / weighted by relative I-state | PaDEL WHIM descriptor | 0.870004503490976 |
| PaDEL | 3D | P1u | 1st component shape directional WHIM index / unweighted | PaDEL WHIM descriptor | 0.872094807228156 |
| PaDEL | 3D | P1v | 1st component shape directional WHIM index / weighted by relative van der Waals volumes | PaDEL WHIM descriptor | 0.885856072824016 |
| PaDEL | 3D | P2e | 2nd component shape directional WHIM index / weighted by relative Sanderson electronegativities | PaDEL WHIM descriptor | 0.115998223983882 |
| PaDEL | 3D | P2i | 2nd component shape directional WHIM index / weighted by relative first ionization potential | PaDEL WHIM descriptor | 0.115563654439172 |
| PaDEL | 3D | P2m | 2nd component shape directional WHIM index / weighted by relative mass | PaDEL WHIM descriptor | 0.111717412475043 |
| PaDEL | 3D | P2p | 2nd component shape directional WHIM index / weighted by relative polarizabilities | PaDEL WHIM descriptor | 0.10542182930986 |
| PaDEL | 3D | P2s | 2nd component shape directional WHIM index / weighted by relative I-state | PaDEL WHIM descriptor | 0.116741352796764 |
| PaDEL | 3D | P2u | 2nd component shape directional WHIM index / unweighted | PaDEL WHIM descriptor | 0.113916715559825 |
| PaDEL | 3D | P2v | 2nd component shape directional WHIM index / weighted by relative van der Waals volumes | PaDEL WHIM descriptor | 0.106854989720213 |
| RDKit | 3D | PBF | Plane of Best Fit | Geometrical descriptor | 0.002196264932517 |
| RDKit | 2D | PEOE_VSA1 | MOE Charge VSA Descriptor 1 | MOE-type descriptor | 9.84339034864076 |
| RDKit | 2D | PEOE_VSA10 | MOE Charge VSA Descriptor 10 | MOE-type descriptor | 5.74951183328391 |
| RDKit | 2D | PEOE_VSA14 | MOE Charge VSA Descriptor 14 | MOE-type descriptor | 5.96930528795185 |
| RDKit | 2D | PEOE_VSA3 | MOE Charge VSA Descriptor 3 | MOE-type descriptor | 4.79453718407182 |
| RDKit | 2D | PEOE_VSA6 | MOE Charge VSA Descriptor 6 | MOE-type descriptor | 6.92373719969062 |
| RDKit | 2D | PEOE_VSA7 | MOE Charge VSA Descriptor 7 | MOE-type descriptor | 30.6862898967724 |
| RDKit | 2D | PEOE_VSA9 | MOE Charge VSA Descriptor 9 | MOE-type descriptor | 12.1703334562099 |
| PaDEL | 2D | PetitjeanNumber | Petitjean number | Petitjean Number descriptor | 0.444444444444444 |
| PaDEL | 2D | piPC1 | Conventional bond order ID number of order 1 | Path Count descriptor | 2.89037175789616 |
| PaDEL | 2D | piPC10 | Conventional bond order ID number of order 10 | Path Count descriptor | 2.56494935746154 |
| PaDEL | 2D | piPC2 | Conventional bond order ID number of order 2 | Path Count descriptor | 3.29583686600433 |
| PaDEL | 2D | piPC3 | Conventional bond order ID number of order 3 | Path Count descriptor | 3.71357206670431 |
| PaDEL | 2D | piPC4 | Conventional bond order ID number of order 4 | Path Count descriptor | 4.02535169073515 |
| PaDEL | 2D | piPC5 | Conventional bond order ID number of order 5 | Path Count descriptor | 4.46590811865458 |
| PaDEL | 2D | piPC6 | Conventional bond order ID number of order 6 | Path Count descriptor | 4.38202663467388 |
| PaDEL | 2D | piPC7 | Conventional bond order ID number of order 7 | Path Count descriptor | 4.11087386417331 |
| PaDEL | 2D | piPC8 | Conventional bond order ID number of order 8 | Path Count descriptor | 3.49650756146648 |
| PaDEL | 2D | piPC9 | Conventional bond order ID number of order 9 | Path Count descriptor | 3.29583686600433 |
| RDKit | 3D | PMI1 | First Principal moment of Inertia | Geometrical descriptor | 178.942266360422 |
| RDKit | 3D | PMI2 | Second Principal moment of Inertia | Geometrical descriptor | 1390.94967039221 |
| RDKit | 3D | PMI3 | Third Principal moment of Inertia | Geometrical descriptor | 1569.88858302185 |
| PaDEL | 3D | PNSA.1 | Partial negative surface area -- sum of surface area on negative parts of molecule | CPSA descriptor | 155.657644760966 |
| PaDEL | 3D | PNSA.2 | Partial negative surface area * total negative charge on the molecule | CPSA descriptor | -184.030023346804 |
| PaDEL | 3D | PNSA.3 | Charge weighted partial negative surface area | CPSA descriptor | -26.7603589515002 |
| PaDEL | 3D | PPSA.1 | Partial positive surface area -- sum of surface area on positive parts of molecule | CPSA descriptor | 379.281241300472 |
| PaDEL | 3D | PPSA.2 | Partial positive surface area * total positive charge on the molecule | CPSA descriptor | 448.414440541723 |
| PaDEL | 3D | PPSA.3 | Charge weighted partial positive surface area | CPSA descriptor | 32.4395292405327 |
| RDKit | 2D | qed | Quantitative estimation of drug-likeness | Topological descriptor | 0.723052379328443 |
| PaDEL | 2D | R_TpiPCTPC | Ratio of total conventional bond order (up to order 10) with total path count (up to order 10) | Path Count descriptor | 3.03401360544218 |
| RDKit | 3D | RadiusOfGyration | Radius of gyration | Geometrical descriptor | 3.05591836570765 |
| PaDEL | 3D | RDF100e | Radial distribution function - 100 / weighted by relative Sanderson electronegativities | RDF descriptor | 1.10232071082703 |
| PaDEL | 3D | RDF100i | Radial distribution function - 100 / weighted by relative first ionization potential | RDF descriptor | 1.0020386141206 |
| PaDEL | 3D | RDF100m | Radial distribution function - 100 / weighted by relative mass | RDF descriptor | 1.10296330351264 |
| PaDEL | 3D | RDF100p | Radial distribution function - 100 / weighted by relative polarizabilities | RDF descriptor | 0.397723300628747 |
| PaDEL | 3D | RDF100s | Radial distribution function - 100 / weighted by relative I-state | RDF descriptor | 3.06733915183835 |
| PaDEL | 3D | RDF100u | Radial distribution function - 100 / unweighted | RDF descriptor | 0.828457455245263 |
| PaDEL | 3D | RDF100v | Radial distribution function - 100 / weighted by relative van der Waals volumes | RDF descriptor | 0.591930021820845 |
| PaDEL | 3D | RDF105e | Radial distribution function - 105 / weighted by relative Sanderson electronegativities | RDF descriptor | 1.47547992485154 |
| PaDEL | 3D | RDF105i | Radial distribution function - 105 / weighted by relative first ionization potential | RDF descriptor | 1.80195504046085 |
| PaDEL | 3D | RDF105m | Radial distribution function - 105 / weighted by relative mass | RDF descriptor | 0.129702670383934 |
| PaDEL | 3D | RDF105p | Radial distribution function - 105 / weighted by relative polarizabilities | RDF descriptor | 0.404706945283064 |
| PaDEL | 3D | RDF105s | Radial distribution function - 105 / weighted by relative I-state | RDF descriptor | 1.61067989295625 |
| PaDEL | 3D | RDF105u | Radial distribution function - 105 / unweighted | RDF descriptor | 1.35523459374343 |
| PaDEL | 3D | RDF105v | Radial distribution function - 105 / weighted by relative van der Waals volumes | RDF descriptor | 0.314036519018908 |
| PaDEL | 3D | RDF10e | Radial distribution function - 010 / weighted by relative Sanderson electronegativities | RDF descriptor | 5.60038140725708 |
| PaDEL | 3D | RDF10i | Radial distribution function - 010 / weighted by relative first ionization potential | RDF descriptor | 7.02706137399984 |
| PaDEL | 3D | RDF10m | Radial distribution function - 010 / weighted by relative mass | RDF descriptor | 0.503402300022494 |
| PaDEL | 3D | RDF10p | Radial distribution function - 010 / weighted by relative polarizabilities | RDF descriptor | 2.05361620226214 |
| PaDEL | 3D | RDF10s | Radial distribution function - 010 / weighted by relative I-state | RDF descriptor | 4.38655382021217 |
| PaDEL | 3D | RDF10u | Radial distribution function - 010 / unweighted | RDF descriptor | 5.62457710721596 |
| PaDEL | 3D | RDF10v | Radial distribution function - 010 / weighted by relative van der Waals volumes | RDF descriptor | 1.45406788463724 |
| PaDEL | 3D | RDF110e | Radial distribution function - 110 / weighted by relative Sanderson electronegativities | RDF descriptor | 0.215076006472767 |
| PaDEL | 3D | RDF110i | Radial distribution function - 110 / weighted by relative first ionization potential | RDF descriptor | 0.35204766963518 |
| PaDEL | 3D | RDF110m | Radial distribution function - 110 / weighted by relative mass | RDF descriptor | 0.001700145589534 |
| PaDEL | 3D | RDF110p | Radial distribution function - 110 / weighted by relative polarizabilities | RDF descriptor | 0.038483287277625 |
| PaDEL | 3D | RDF110s | Radial distribution function - 110 / weighted by relative I-state | RDF descriptor | 0.074503747564599 |
| PaDEL | 3D | RDF110u | Radial distribution function - 110 / unweighted | RDF descriptor | 0.241392085680159 |
| PaDEL | 3D | RDF110v | Radial distribution function - 110 / weighted by relative van der Waals volumes | RDF descriptor | 0.017716815360081 |
| PaDEL | 3D | RDF115e | Radial distribution function - 115 / weighted by relative Sanderson electronegativities | RDF descriptor | 0.000839032702985 |
| PaDEL | 3D | RDF115i | Radial distribution function - 115 / weighted by relative first ionization potential | RDF descriptor | 0.001373372692777 |
| PaDEL | 3D | RDF115m | Radial distribution function - 115 / weighted by relative mass | RDF descriptor | 6.63243023356896E-06 |
| PaDEL | 3D | RDF115p | Radial distribution function - 115 / weighted by relative polarizabilities | RDF descriptor | 0.000150127095244 |
| PaDEL | 3D | RDF115s | Radial distribution function - 115 / weighted by relative I-state | RDF descriptor | 0.000290646401193 |
| PaDEL | 3D | RDF115u | Radial distribution function - 115 / unweighted | RDF descriptor | 0.000941694339864 |
| PaDEL | 3D | RDF115v | Radial distribution function - 115 / weighted by relative van der Waals volumes | RDF descriptor | 6.91150366643774E-05 |
| PaDEL | 3D | RDF120e | Radial distribution function - 120 / weighted by relative Sanderson electronegativities | RDF descriptor | 4.00404210928714E-26 |
| PaDEL | 3D | RDF120i | Radial distribution function - 120 / weighted by relative first ionization potential | RDF descriptor | 6.55402593255242E-26 |
| PaDEL | 3D | RDF120m | Radial distribution function - 120 / weighted by relative mass | RDF descriptor | 3.16513645387653E-28 |
| PaDEL | 3D | RDF120p | Radial distribution function - 120 / weighted by relative polarizabilities | RDF descriptor | 7.16438356889632E-27 |
| PaDEL | 3D | RDF120s | Radial distribution function - 120 / weighted by relative I-state | RDF descriptor | 1.38702630439543E-26 |
| PaDEL | 3D | RDF120u | Radial distribution function - 120 / unweighted | RDF descriptor | 4.4939652262412E-26 |
| PaDEL | 3D | RDF120v | Radial distribution function - 120 / weighted by relative van der Waals volumes | RDF descriptor | 3.29831621824265E-27 |
| PaDEL | 3D | RDF125e | Radial distribution function - 125 / weighted by relative Sanderson electronegativities | RDF descriptor | 3.68548194986493E-70 |
| PaDEL | 3D | RDF125i | Radial distribution function - 125 / weighted by relative first ionization potential | RDF descriptor | 6.03258997135498E-70 |
| PaDEL | 3D | RDF125m | Radial distribution function - 125 / weighted by relative mass | RDF descriptor | 2.9133193286267E-72 |
| PaDEL | 3D | RDF125p | Radial distribution function - 125 / weighted by relative polarizabilities | RDF descriptor | 6.59438777225476E-71 |
| PaDEL | 3D | RDF125s | Radial distribution function - 125 / weighted by relative I-state | RDF descriptor | 1.27667498725365E-70 |
| PaDEL | 3D | RDF125u | Radial distribution function - 125 / unweighted | RDF descriptor | 4.13642695870182E-70 |
| PaDEL | 3D | RDF125v | Radial distribution function - 125 / weighted by relative van der Waals volumes | RDF descriptor | 3.03590335852992E-71 |
| PaDEL | 3D | RDF130e | Radial distribution function - 130 / weighted by relative Sanderson electronegativities | RDF descriptor | 6.54283315453298E-136 |
| PaDEL | 3D | RDF130i | Radial distribution function - 130 / weighted by relative first ionization potential | RDF descriptor | 1.07096521456932E-135 |
| PaDEL | 3D | RDF130m | Radial distribution function - 130 / weighted by relative mass | RDF descriptor | 5.17201347133965E-138 |
| PaDEL | 3D | RDF130p | Radial distribution function - 130 / weighted by relative polarizabilities | RDF descriptor | 1.17070113317843E-136 |
| PaDEL | 3D | RDF130s | Radial distribution function - 130 / weighted by relative I-state | RDF descriptor | 2.2664800826042E-136 |
| PaDEL | 3D | RDF130u | Radial distribution function - 130 / unweighted | RDF descriptor | 7.3433954676376E-136 |
| PaDEL | 3D | RDF130v | Radial distribution function - 130 / weighted by relative van der Waals volumes | RDF descriptor | 5.38963680147058E-137 |
| PaDEL | 3D | RDF135e | Radial distribution function - 135 / weighted by relative Sanderson electronegativities | RDF descriptor | 2.24033677441846E-223 |
| PaDEL | 3D | RDF135i | Radial distribution function - 135 / weighted by relative first ionization potential | RDF descriptor | 3.66710062392516E-223 |
| PaDEL | 3D | RDF135m | Radial distribution function - 135 / weighted by relative mass | RDF descriptor | 1.77095330172102E-225 |
| PaDEL | 3D | RDF135p | Radial distribution function - 135 / weighted by relative polarizabilities | RDF descriptor | 4.00860718677492E-224 |
| PaDEL | 3D | RDF135s | Radial distribution function - 135 / weighted by relative I-state | RDF descriptor | 7.76067272023784E-224 |
| PaDEL | 3D | RDF135u | Radial distribution function - 135 / unweighted | RDF descriptor | 2.51445796135706E-223 |
| PaDEL | 3D | RDF135v | Radial distribution function - 135 / weighted by relative van der Waals volumes | RDF descriptor | 1.84546988161056E-224 |
| PaDEL | 3D | RDF15e | Radial distribution function - 015 / weighted by relative Sanderson electronegativities | RDF descriptor | 6.02333775274238 |
| PaDEL | 3D | RDF15i | Radial distribution function - 015 / weighted by relative first ionization potential | RDF descriptor | 5.90730729747754 |
| PaDEL | 3D | RDF15m | Radial distribution function - 015 / weighted by relative mass | RDF descriptor | 6.02124748523419 |
| PaDEL | 3D | RDF15p | Radial distribution function - 015 / weighted by relative polarizabilities | RDF descriptor | 5.19146792746494 |
| PaDEL | 3D | RDF15s | Radial distribution function - 015 / weighted by relative I-state | RDF descriptor | 6.26711393196886 |
| PaDEL | 3D | RDF15u | Radial distribution function - 015 / unweighted | RDF descriptor | 5.70141212434944 |
| PaDEL | 3D | RDF15v | Radial distribution function - 015 / weighted by relative van der Waals volumes | RDF descriptor | 5.41979598556593 |
| PaDEL | 3D | RDF20e | Radial distribution function - 020 / weighted by relative Sanderson electronegativities | RDF descriptor | 3.46679198314669 |
| PaDEL | 3D | RDF20i | Radial distribution function - 020 / weighted by relative first ionization potential | RDF descriptor | 4.26798166662823 |
| PaDEL | 3D | RDF20m | Radial distribution function - 020 / weighted by relative mass | RDF descriptor | 0.305855450482472 |
| PaDEL | 3D | RDF20p | Radial distribution function - 020 / weighted by relative polarizabilities | RDF descriptor | 1.0410918018681 |
| PaDEL | 3D | RDF20s | Radial distribution function - 020 / weighted by relative I-state | RDF descriptor | 2.41507846125248 |
| PaDEL | 3D | RDF20u | Radial distribution function - 020 / unweighted | RDF descriptor | 3.26897540798326 |
| PaDEL | 3D | RDF20v | Radial distribution function - 020 / weighted by relative van der Waals volumes | RDF descriptor | 0.783086939449697 |
| PaDEL | 3D | RDF25e | Radial distribution function - 025 / weighted by relative Sanderson electronegativities | RDF descriptor | 17.605575170418 |
| PaDEL | 3D | RDF25i | Radial distribution function - 025 / weighted by relative first ionization potential | RDF descriptor | 22.6072459947965 |
| PaDEL | 3D | RDF25m | Radial distribution function - 025 / weighted by relative mass | RDF descriptor | 8.05045710800696 |
| PaDEL | 3D | RDF25p | Radial distribution function - 025 / weighted by relative polarizabilities | RDF descriptor | 8.45132617914927 |
| PaDEL | 3D | RDF25s | Radial distribution function - 025 / weighted by relative I-state | RDF descriptor | 15.5957282294819 |
| PaDEL | 3D | RDF25u | Radial distribution function - 025 / unweighted | RDF descriptor | 17.692084030234 |
| PaDEL | 3D | RDF25v | Radial distribution function - 025 / weighted by relative van der Waals volumes | RDF descriptor | 7.98990297585903 |
| PaDEL | 3D | RDF30e | Radial distribution function - 030 / weighted by relative Sanderson electronegativities | RDF descriptor | 2.71639986730038 |
| PaDEL | 3D | RDF30i | Radial distribution function - 030 / weighted by relative first ionization potential | RDF descriptor | 4.33670014017721 |
| PaDEL | 3D | RDF30m | Radial distribution function - 030 / weighted by relative mass | RDF descriptor | 0.153426274365796 |
| PaDEL | 3D | RDF30p | Radial distribution function - 030 / weighted by relative polarizabilities | RDF descriptor | 0.54574205949831 |
| PaDEL | 3D | RDF30s | Radial distribution function - 030 / weighted by relative I-state | RDF descriptor | 1.2501015752835 |
| PaDEL | 3D | RDF30u | Radial distribution function - 030 / unweighted | RDF descriptor | 3.00667310792451 |
| PaDEL | 3D | RDF30v | Radial distribution function - 030 / weighted by relative van der Waals volumes | RDF descriptor | 0.310012780595267 |
| PaDEL | 3D | RDF35e | Radial distribution function - 035 / weighted by relative Sanderson electronegativities | RDF descriptor | 4.99370665063188 |
| PaDEL | 3D | RDF35i | Radial distribution function - 035 / weighted by relative first ionization potential | RDF descriptor | 6.26041987980711 |
| PaDEL | 3D | RDF35m | Radial distribution function - 035 / weighted by relative mass | RDF descriptor | 1.16258158672186 |
| PaDEL | 3D | RDF35p | Radial distribution function - 035 / weighted by relative polarizabilities | RDF descriptor | 1.9954097124958 |
| PaDEL | 3D | RDF35s | Radial distribution function - 035 / weighted by relative I-state | RDF descriptor | 4.51262934534151 |
| PaDEL | 3D | RDF35u | Radial distribution function - 035 / unweighted | RDF descriptor | 5.08512353831316 |
| PaDEL | 3D | RDF35v | Radial distribution function - 035 / weighted by relative van der Waals volumes | RDF descriptor | 1.58030645785529 |
| PaDEL | 3D | RDF40e | Radial distribution function - 040 / weighted by relative Sanderson electronegativities | RDF descriptor | 8.93536096465662 |
| PaDEL | 3D | RDF40i | Radial distribution function - 040 / weighted by relative first ionization potential | RDF descriptor | 10.923628967525 |
| PaDEL | 3D | RDF40m | Radial distribution function - 040 / weighted by relative mass | RDF descriptor | 1.60618909271753 |
| PaDEL | 3D | RDF40p | Radial distribution function - 040 / weighted by relative polarizabilities | RDF descriptor | 2.89679654723334 |
| PaDEL | 3D | RDF40s | Radial distribution function - 040 / weighted by relative I-state | RDF descriptor | 7.68414735054748 |
| PaDEL | 3D | RDF40u | Radial distribution function - 040 / unweighted | RDF descriptor | 8.45262339169287 |
| PaDEL | 3D | RDF40v | Radial distribution function - 040 / weighted by relative van der Waals volumes | RDF descriptor | 2.37938899135385 |
| PaDEL | 3D | RDF45e | Radial distribution function - 045 / weighted by relative Sanderson electronegativities | RDF descriptor | 6.93132712126538 |
| PaDEL | 3D | RDF45i | Radial distribution function - 045 / weighted by relative first ionization potential | RDF descriptor | 8.70552066683893 |
| PaDEL | 3D | RDF45m | Radial distribution function - 045 / weighted by relative mass | RDF descriptor | 0.544839629674064 |
| PaDEL | 3D | RDF45p | Radial distribution function - 045 / weighted by relative polarizabilities | RDF descriptor | 1.55032548527626 |
| PaDEL | 3D | RDF45s | Radial distribution function - 045 / weighted by relative I-state | RDF descriptor | 7.26868906502104 |
| PaDEL | 3D | RDF45u | Radial distribution function - 045 / unweighted | RDF descriptor | 6.27851115960584 |
| PaDEL | 3D | RDF45v | Radial distribution function - 045 / weighted by relative van der Waals volumes | RDF descriptor | 1.23251027668141 |
| PaDEL | 3D | RDF50e | Radial distribution function - 050 / weighted by relative Sanderson electronegativities | RDF descriptor | 9.91751980133637 |
| PaDEL | 3D | RDF50i | Radial distribution function - 050 / weighted by relative first ionization potential | RDF descriptor | 12.4847126090466 |
| PaDEL | 3D | RDF50m | Radial distribution function - 050 / weighted by relative mass | RDF descriptor | 3.45705154132241 |
| PaDEL | 3D | RDF50p | Radial distribution function - 050 / weighted by relative polarizabilities | RDF descriptor | 3.49159410535178 |
| PaDEL | 3D | RDF50s | Radial distribution function - 050 / weighted by relative I-state | RDF descriptor | 10.2177194465302 |
| PaDEL | 3D | RDF50u | Radial distribution function - 050 / unweighted | RDF descriptor | 9.69561636954079 |
| PaDEL | 3D | RDF50v | Radial distribution function - 050 / weighted by relative van der Waals volumes | RDF descriptor | 3.20208246872024 |
| PaDEL | 3D | RDF55e | Radial distribution function - 055 / weighted by relative Sanderson electronegativities | RDF descriptor | 1.71454294749217 |
| PaDEL | 3D | RDF55i | Radial distribution function - 055 / weighted by relative first ionization potential | RDF descriptor | 1.76749901478813 |
| PaDEL | 3D | RDF55m | Radial distribution function - 055 / weighted by relative mass | RDF descriptor | 1.41350574395543 |
| PaDEL | 3D | RDF55p | Radial distribution function - 055 / weighted by relative polarizabilities | RDF descriptor | 1.23826343282196 |
| PaDEL | 3D | RDF55s | Radial distribution function - 055 / weighted by relative I-state | RDF descriptor | 2.11829560039018 |
| PaDEL | 3D | RDF55u | Radial distribution function - 055 / unweighted | RDF descriptor | 1.62246743672488 |
| PaDEL | 3D | RDF55v | Radial distribution function - 055 / weighted by relative van der Waals volumes | RDF descriptor | 1.27255318962273 |
| PaDEL | 3D | RDF60e | Radial distribution function - 060 / weighted by relative Sanderson electronegativities | RDF descriptor | 8.05928248887069 |
| PaDEL | 3D | RDF60i | Radial distribution function - 060 / weighted by relative first ionization potential | RDF descriptor | 10.3586193738976 |
| PaDEL | 3D | RDF60m | Radial distribution function - 060 / weighted by relative mass | RDF descriptor | 2.0636055085318 |
| PaDEL | 3D | RDF60p | Radial distribution function - 060 / weighted by relative polarizabilities | RDF descriptor | 3.92506376678065 |
| PaDEL | 3D | RDF60s | Radial distribution function - 060 / weighted by relative I-state | RDF descriptor | 5.36067342158749 |
| PaDEL | 3D | RDF60u | Radial distribution function - 060 / unweighted | RDF descriptor | 8.479932062935 |
| PaDEL | 3D | RDF60v | Radial distribution function - 060 / weighted by relative van der Waals volumes | RDF descriptor | 3.13358928642448 |
| PaDEL | 3D | RDF65e | Radial distribution function - 065 / weighted by relative Sanderson electronegativities | RDF descriptor | 3.59813875477874 |
| PaDEL | 3D | RDF65i | Radial distribution function - 065 / weighted by relative first ionization potential | RDF descriptor | 4.6919203460589 |
| PaDEL | 3D | RDF65m | Radial distribution function - 065 / weighted by relative mass | RDF descriptor | 0.689999911696164 |
| PaDEL | 3D | RDF65p | Radial distribution function - 065 / weighted by relative polarizabilities | RDF descriptor | 1.17111500611824 |
| PaDEL | 3D | RDF65s | Radial distribution function - 065 / weighted by relative I-state | RDF descriptor | 4.44343965698959 |
| PaDEL | 3D | RDF65u | Radial distribution function - 065 / unweighted | RDF descriptor | 3.58045977098099 |
| PaDEL | 3D | RDF65v | Radial distribution function - 065 / weighted by relative van der Waals volumes | RDF descriptor | 0.899515544303032 |
| PaDEL | 3D | RDF70e | Radial distribution function - 070 / weighted by relative Sanderson electronegativities | RDF descriptor | 3.14571934038745 |
| PaDEL | 3D | RDF70i | Radial distribution function - 070 / weighted by relative first ionization potential | RDF descriptor | 4.04996405615852 |
| PaDEL | 3D | RDF70m | Radial distribution function - 070 / weighted by relative mass | RDF descriptor | 0.344172137948827 |
| PaDEL | 3D | RDF70p | Radial distribution function - 070 / weighted by relative polarizabilities | RDF descriptor | 1.32619300236297 |
| PaDEL | 3D | RDF70s | Radial distribution function - 070 / weighted by relative I-state | RDF descriptor | 1.74462351078092 |
| PaDEL | 3D | RDF70u | Radial distribution function - 070 / unweighted | RDF descriptor | 3.32247278518473 |
| PaDEL | 3D | RDF70v | Radial distribution function - 070 / weighted by relative van der Waals volumes | RDF descriptor | 0.923830064997116 |
| PaDEL | 3D | RDF75e | Radial distribution function - 075 / weighted by relative Sanderson electronegativities | RDF descriptor | 3.20096008100559 |
| PaDEL | 3D | RDF75i | Radial distribution function - 075 / weighted by relative first ionization potential | RDF descriptor | 4.17154005792999 |
| PaDEL | 3D | RDF75m | Radial distribution function - 075 / weighted by relative mass | RDF descriptor | 0.456479366681244 |
| PaDEL | 3D | RDF75p | Radial distribution function - 075 / weighted by relative polarizabilities | RDF descriptor | 1.36966744165367 |
| PaDEL | 3D | RDF75s | Radial distribution function - 075 / weighted by relative I-state | RDF descriptor | 2.12439192673827 |
| PaDEL | 3D | RDF75u | Radial distribution function - 075 / unweighted | RDF descriptor | 3.39608506688492 |
| PaDEL | 3D | RDF75v | Radial distribution function - 075 / weighted by relative van der Waals volumes | RDF descriptor | 0.985071417344991 |
| PaDEL | 3D | RDF80e | Radial distribution function - 080 / weighted by relative Sanderson electronegativities | RDF descriptor | 4.33162930122713 |
| PaDEL | 3D | RDF80i | Radial distribution function - 080 / weighted by relative first ionization potential | RDF descriptor | 5.35724361830289 |
| PaDEL | 3D | RDF80m | Radial distribution function - 080 / weighted by relative mass | RDF descriptor | 0.381458730943363 |
| PaDEL | 3D | RDF80p | Radial distribution function - 080 / weighted by relative polarizabilities | RDF descriptor | 1.35195963505452 |
| PaDEL | 3D | RDF80s | Radial distribution function - 080 / weighted by relative I-state | RDF descriptor | 4.22093362350622 |
| PaDEL | 3D | RDF80u | Radial distribution function - 080 / unweighted | RDF descriptor | 4.13589280769254 |
| PaDEL | 3D | RDF80v | Radial distribution function - 080 / weighted by relative van der Waals volumes | RDF descriptor | 1.00311233957083 |
| PaDEL | 3D | RDF85e | Radial distribution function - 085 / weighted by relative Sanderson electronegativities | RDF descriptor | 7.36871720162277 |
| PaDEL | 3D | RDF85i | Radial distribution function - 085 / weighted by relative first ionization potential | RDF descriptor | 10.5198588271686 |
| PaDEL | 3D | RDF85m | Radial distribution function - 085 / weighted by relative mass | RDF descriptor | 2.24415207420508 |
| PaDEL | 3D | RDF85p | Radial distribution function - 085 / weighted by relative polarizabilities | RDF descriptor | 2.32928084861349 |
| PaDEL | 3D | RDF85s | Radial distribution function - 085 / weighted by relative I-state | RDF descriptor | 5.61674474181241 |
| PaDEL | 3D | RDF85u | Radial distribution function - 085 / unweighted | RDF descriptor | 7.67369679176081 |
| PaDEL | 3D | RDF85v | Radial distribution function - 085 / weighted by relative van der Waals volumes | RDF descriptor | 2.05419202657542 |
| PaDEL | 3D | RDF90e | Radial distribution function - 090 / weighted by relative Sanderson electronegativities | RDF descriptor | 3.90837010733058 |
| PaDEL | 3D | RDF90i | Radial distribution function - 090 / weighted by relative first ionization potential | RDF descriptor | 5.62494524923268 |
| PaDEL | 3D | RDF90m | Radial distribution function - 090 / weighted by relative mass | RDF descriptor | 0.205961251089388 |
| PaDEL | 3D | RDF90p | Radial distribution function - 090 / weighted by relative polarizabilities | RDF descriptor | 1.22677306273678 |
| PaDEL | 3D | RDF90s | Radial distribution function - 090 / weighted by relative I-state | RDF descriptor | 1.76715036775434 |
| PaDEL | 3D | RDF90u | Radial distribution function - 090 / unweighted | RDF descriptor | 4.25056326309905 |
| PaDEL | 3D | RDF90v | Radial distribution function - 090 / weighted by relative van der Waals volumes | RDF descriptor | 0.764183944759001 |
| PaDEL | 3D | RDF95e | Radial distribution function - 095 / weighted by relative Sanderson electronegativities | RDF descriptor | 1.11509226311242 |
| PaDEL | 3D | RDF95i | Radial distribution function - 095 / weighted by relative first ionization potential | RDF descriptor | 1.47500943200014 |
| PaDEL | 3D | RDF95m | Radial distribution function - 095 / weighted by relative mass | RDF descriptor | 0.088181737263621 |
| PaDEL | 3D | RDF95p | Radial distribution function - 095 / weighted by relative polarizabilities | RDF descriptor | 0.438659797834038 |
| PaDEL | 3D | RDF95s | Radial distribution function - 095 / weighted by relative I-state | RDF descriptor | 0.682521533885822 |
| PaDEL | 3D | RDF95u | Radial distribution function - 095 / unweighted | RDF descriptor | 1.18986044178128 |
| PaDEL | 3D | RDF95v | Radial distribution function - 095 / weighted by relative van der Waals volumes | RDF descriptor | 0.29235438804509 |
| PaDEL | 3D | RHSA | THSA / total molecular surface area | CPSA descriptor | 0.723287282729285 |
| RDKit | 1D | RingCount | The number of rings for a molecule | Constitutional descriptor | 1 |
| PaDEL | 3D | RNCG | Relative negative charge -- most negative charge / total negative charge | CPSA descriptor | 0.304835228828976 |
| PaDEL | 3D | RNCS | Relative negative charge surface area -- most negative surface area * RNCG | CPSA descriptor | 10.6346674989094 |
| PaDEL | 2D | RotBFrac | Fraction of rotatable bonds, excluding terminal bonds | PaDEL Rotatable Bonds Count descriptor | 0.307692307692308 |
| PaDEL | 2D | RotBtFrac | Fraction of rotatable bonds, including terminal bonds | PaDEL Rotatable Bonds Count descriptor | 0.461538461538462 |
| PaDEL | 3D | RPCG | Relative positive charge -- most positive charge / total positive charge | CPSA descriptor | 0.248006895054427 |
| PaDEL | 3D | RPCS | Relative positive charge surface area -- most positive surface area * RPCG | CPSA descriptor | 8.43903995905915 |
| PaDEL | 3D | RPSA | TPSA / total molecular surface area | CPSA descriptor | 0.276712717270715 |
| PaDEL | 2D | SaaaC | Sum of atom-type E-State: ::C: | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SaaCH | Sum of atom-type E-State: :CH: | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SaaN | Sum of atom-type E-State: :N: | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SaaNH | Sum of atom-type E-State: :NH: | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SaaO | Sum of atom-type E-State: :O: | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SaaS | Sum of atom-type E-State: aSa | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SaasC | Sum of atom-type E-State: :C:- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SaaSe | Sum of atom-type E-State: aSea | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SaasN | Sum of atom-type E-State: :N:- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SaOm | Sum of atom-type E-State: :O-0.5 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | Sare | Sum of atomic Allred-Rochow electronegativities (scaled on carbon atom) | Constitutional descriptor | 24.76 |
| Pybel | 1D | sbonds | Number of single bonds | Constitutional descriptor | 18 |
| PaDEL | 2D | SC.3 | Simple cluster, order 3 | ChiCluster descriptor | NA |
| PaDEL | 2D | SC.4 | Simple cluster, order 4 | ChiCluster descriptor | NA |
| PaDEL | 2D | SC.5 | Simple cluster, order 5 | ChiCluster descriptor | NA |
| PaDEL | 2D | SC.6 | Simple cluster, order 6 | ChiCluster descriptor | NA |
| PaDEL | 2D | SCH.3 | Simple chain, order 3 | ChiChain descriptor | NA |
| PaDEL | 2D | SCH.4 | Simple chain, order 4 | ChiChain descriptor | NA |
| PaDEL | 2D | SCH.5 | Simple chain, order 5 | ChiChain descriptor | NA |
| PaDEL | 2D | SCH.6 | Simple chain, order 6 | ChiChain descriptor | NA |
| PaDEL | 2D | SCH.7 | Simple chain, order 7 | ChiChain descriptor | NA |
| PaDEL | 2D | SdCH2 | Sum of atom-type E-State: =CH2 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SddC | Sum of atom-type E-State: =C= | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SddsAs | Sum of atom-type E-State: -=As= | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SddsN | Sum of atom-type E-State: -N<< | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SddsP | Sum of atom-type E-State: -=P= | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SddssS | Sum of atom-type E-State: >S== | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SddssSe | Sum of atom-type E-State: -=Se=- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SdNH | Sum of atom-type E-State: =NH | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SdO | Sum of atom-type E-State: =O | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SdS | Sum of atom-type E-State: =S | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SdsCH | Sum of atom-type E-State: =CH- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SdSe | Sum of atom-type E-State: =Se | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SdsN | Sum of atom-type E-State: =N- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SdssC | Sum of atom-type E-State: =C< | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SdssS | Sum of atom-type E-State: >S= | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SdsssAs | Sum of atom-type E-State: ->As= | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SdssSe | Sum of atom-type E-State: >Se= | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SdsssP | Sum of atom-type E-State: ->P= | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SHaaCH | Sum of atom-type H E-State: :CH: | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SHaaNH | Sum of atom-type H E-State: :NH: | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SHAvin | Sum of atom-type H E-State: HÂ on C vinyl bonded to C aromatic | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SHBa | Sum of E-States for (strong) hydrogen bond acceptors | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SHBd | Sum of E-States for (strong) hydrogen bond donors | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SHBint10 | Sum of E-State descriptors of strength for potential hydrogen bonds of path length 10 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SHBint2 | Sum of E-State descriptors of strength for potential hydrogen bonds of path length 2 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SHBint3 | Sum of E-State descriptors of strength for potential hydrogen bonds of path length 3 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SHBint4 | Sum of E-State descriptors of strength for potential hydrogen bonds of path length 4 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SHBint5 | Sum of E-State descriptors of strength for potential hydrogen bonds of path length 5 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SHBint6 | Sum of E-State descriptors of strength for potential hydrogen bonds of path length 6 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SHBint7 | Sum of E-State descriptors of strength for potential hydrogen bonds of path length 7 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SHBint8 | Sum of E-State descriptors of strength for potential hydrogen bonds of path length 8 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SHBint9 | Sum of E-State descriptors of strength for potential hydrogen bonds of path length 9 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SHCHnX | Sum of atom-type H E-State: CHnX | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SHCsats | Sum of atom-type H E-State: H on C sp3 bonded to saturated C | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SHCsatu | Sum of atom-type H E-State: HÂ on C sp3 bonded to unsaturated C | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SHdCH2 | Sum of atom-type H E-State: =CH2 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SHdNH | Sum of atom-type H E-State: =NH | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SHdsCH | Sum of atom-type H E-State: =CH- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SHmisc | Sum of atom-type H E-State: HÂ bonded to B, Si, P, Ge, As, Se, Sn or Pb | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SHother | Sum of atom-type H E-State: HÂ on aaCH, dCH2 or dsCH | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SHsNH2 | Sum of atom-type H E-State: -NH2 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SHsNH3p | Sum of atom-type H E-State: -NH3+ | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SHsOH | Sum of atom-type H E-State: -OH | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SHsSH | Sum of atom-type H E-State: -SH | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SHssNH | Sum of atom-type H E-State: -NH- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SHssNH2p | Sum of atom-type H E-State: -NH2-+ | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SHsssNHp | Sum of atom-type H E-State: >NH-+ | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SHtCH | Sum of atom-type H E-State: #CH | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | Si | Sum of first first ionization potentials (scaled on carbon atom) | Constitutional descriptor | 189.603871856287 |
| PaDEL | 2D | SIC0 | Structural information content index (neighborhood symmetry of 0-order) | Information Content descriptor | 0.302358082164297 |
| PaDEL | 2D | SIC1 | Structural information content index (neighborhood symmetry of 1-order) | Information Content descriptor | 0.692914827699411 |
| PaDEL | 2D | SIC2 | Structural information content index (neighborhood symmetry of 2-order) | Information Content descriptor | 0.821227129747355 |
| PaDEL | 2D | SIC3 | Structural information content index (neighborhood symmetry of 3-order) | Information Content descriptor | 0.890135379039098 |
| PaDEL | 2D | SIC4 | Structural information content index (neighborhood symmetry of 4-order) | Information Content descriptor | 0.907362441362033 |
| PaDEL | 2D | SIC5 | Structural information content index (neighborhood symmetry of 5-order) | Information Content descriptor | 0.890135379039098 |
| RDKit | 2D | SlogP_VSA11 | MOE logP VSA Descriptor 11 | MOE-type descriptor | 5.74951183328391 |
| RDKit | 2D | SlogP_VSA2 | MOE logP VSA Descriptor 2 | MOE-type descriptor | 17.6827146473055 |
| RDKit | 2D | SlogP_VSA3 | MOE logP VSA Descriptor 3 | MOE-type descriptor | 4.73686295380005 |
| RDKit | 2D | SlogP_VSA5 | MOE logP VSA Descriptor 5 | MOE-type descriptor | 23.7025474983855 |
| RDKit | 2D | SlogP_VSA6 | MOE logP VSA Descriptor 6 | MOE-type descriptor | 24.2654682738464 |
| PaDEL | 2D | SM1_Dze | Spectral moment of order 1 from Barysz matrix / weighted by Sanderson electronegativities | Barysz Matrix descriptor | NA |
| PaDEL | 2D | SM1_Dzi | Spectral moment of order 1 from Barysz matrix / weighted by first ionization potential | Barysz Matrix descriptor | NA |
| PaDEL | 2D | SM1_Dzm | Spectral moment of order 1 from Barysz matrix / weighted by mass | Barysz Matrix descriptor | NA |
| PaDEL | 2D | SM1_Dzp | Spectral moment of order 1 from Barysz matrix / weighted by polarizabilities | Barysz Matrix descriptor | NA |
| PaDEL | 2D | SM1_Dzs | Spectral moment of order 1 from Barysz matrix / weighted by I-state | Barysz Matrix descriptor | NA |
| PaDEL | 2D | SM1_Dzv | Spectral moment of order 1 from Barysz matrix / weighted by van der Waals volumes | Barysz Matrix descriptor | NA |
| PaDEL | 2D | SM1_DzZ | Spectral moment of order 1 from Barysz matrix / weighted by atomic number | Barysz Matrix descriptor | NA |
| RDKit | 2D | SMR_VSA1 | MOE MR VSA Descriptor 1 | MOE-type descriptor | 14.6379275327126 |
| RDKit | 2D | SMR_VSA10 | MOE MR VSA Descriptor 10 | MOE-type descriptor | 5.96930528795185 |
| RDKit | 2D | SMR_VSA5 | MOE MR VSA Descriptor 5 | MOE-type descriptor | 13.3445588226166 |
| RDKit | 2D | SMR_VSA6 | MOE MR VSA Descriptor 6 | MOE-type descriptor | 6.60688196451292 |
| RDKit | 2D | SMR_VSA7 | MOE MR VSA Descriptor 7 | MOE-type descriptor | 29.8289197655434 |
| RDKit | 2D | SMR_VSA9 | MOE MR VSA Descriptor 9 | MOE-type descriptor | 5.74951183328391 |
| PaDEL | 2D | Sp | Sum of atomic polarizabilities (scaled on carbon atom) | Constitutional descriptor | 16.232045508982 |
| PaDEL | 2D | SP.0 | Simple path, order 0 | PaDEL ChiPath descriptor | NA |
| PaDEL | 2D | SP.1 | Simple path, order 1 | PaDEL ChiPath descriptor | NA |
| PaDEL | 2D | SP.2 | Simple path, order 2 | PaDEL ChiPath descriptor | NA |
| PaDEL | 2D | SP.3 | Simple path, order 3 | PaDEL ChiPath descriptor | NA |
| PaDEL | 2D | SP.4 | Simple path, order 4 | PaDEL ChiPath descriptor | NA |
| PaDEL | 2D | SP.5 | Simple path, order 5 | PaDEL ChiPath descriptor | NA |
| PaDEL | 2D | SP.6 | Simple path, order 6 | PaDEL ChiPath descriptor | NA |
| PaDEL | 2D | SP.7 | Simple path, order 7 | PaDEL ChiPath descriptor | NA |
| PaDEL | 2D | SpAbs_Dze | Graph energy from Barysz matrix / weighted by Sanderson electronegativities | Barysz Matrix descriptor | NA |
| PaDEL | 2D | SpAbs_Dzi | Graph energy from Barysz matrix / weighted by first ionization potential | Barysz Matrix descriptor | NA |
| PaDEL | 2D | SpAbs_Dzm | Graph energy from Barysz matrix / weighted by mass | Barysz Matrix descriptor | NA |
| PaDEL | 2D | SpAbs_Dzp | Graph energy from Barysz matrix / weighted by polarizabilities | Barysz Matrix descriptor | NA |
| PaDEL | 2D | SpAbs_Dzs | Graph energy from Barysz matrix / weighted by I-state | Barysz Matrix descriptor | NA |
| PaDEL | 2D | SpAbs_Dzv | Graph energy from Barysz matrix / weighted by van der Waals volumes | Barysz Matrix descriptor | NA |
| PaDEL | 2D | SpAbs_DzZ | Graph energy from Barysz matrix / weighted by atomic number | Barysz Matrix descriptor | NA |
| PaDEL | 2D | SpAD_D | Spectral absolute deviation from topological distance matrix | Topological Distance Matrix descriptor | 87.8611923658597 |
| PaDEL | 2D | SpAD_Dt | Spectral absolute deviation from detour matrix | Detour Matrix descriptor | 124.720689281408 |
| PaDEL | 2D | SpAD_Dze | Spectral absolute deviation from Barysz matrix / weighted by Sanderson electronegativities | Barysz Matrix descriptor | NA |
| PaDEL | 2D | SpAD_Dzi | Spectral absolute deviation from Barysz matrix / weighted by first ionization potential | Barysz Matrix descriptor | NA |
| PaDEL | 2D | SpAD_Dzm | Spectral absolute deviation from Barysz matrix / weighted by mass | Barysz Matrix descriptor | NA |
| PaDEL | 2D | SpAD_Dzp | Spectral absolute deviation from Barysz matrix / weighted by polarizabilities | Barysz Matrix descriptor | NA |
| PaDEL | 2D | SpAD_Dzs | Spectral absolute deviation from Barysz matrix / weighted by I-state | Barysz Matrix descriptor | NA |
| PaDEL | 2D | SpAD_Dzv | Spectral absolute deviation from Barysz matrix / weighted by van der Waals volumes | Barysz Matrix descriptor | NA |
| PaDEL | 2D | SpAD_DzZ | Spectral absolute deviation from Barysz matrix / weighted by atomic number | Barysz Matrix descriptor | NA |
| PaDEL | 2D | SPC.4 | Simple path cluster, order 4 | ChiPathCluster descriptor | NA |
| PaDEL | 2D | SPC.5 | Simple path cluster, order 5 | ChiPathCluster descriptor | NA |
| PaDEL | 2D | SPC.6 | Simple path cluster, order 6 | ChiPathCluster descriptor | NA |
| PaDEL | 2D | SpDiam_D | Spectral diameter from topological distance matrix | Topological Distance Matrix descriptor | 66.5730812824191 |
| PaDEL | 2D | SpDiam_Dt | Spectral diameter from detour matrix | Detour Matrix descriptor | 89.7292038257219 |
| PaDEL | 2D | SpDiam_Dze | Spectral diameter from Barysz matrix / weighted by Sanderson electronegativities | Barysz Matrix descriptor | NA |
| PaDEL | 2D | SpDiam_Dzi | Spectral diameter from Barysz matrix / weighted by first ionization potential | Barysz Matrix descriptor | NA |
| PaDEL | 2D | SpDiam_Dzm | Spectral diameter from Barysz matrix / weighted by mass | Barysz Matrix descriptor | NA |
| PaDEL | 2D | SpDiam_Dzp | Spectral diameter from Barysz matrix / weighted by polarizabilities | Barysz Matrix descriptor | NA |
| PaDEL | 2D | SpDiam_Dzs | Spectral diameter from Barysz matrix / weighted by I-state | Barysz Matrix descriptor | NA |
| PaDEL | 2D | SpDiam_Dzv | Spectral diameter from Barysz matrix / weighted by van der Waals volumes | Barysz Matrix descriptor | NA |
| PaDEL | 2D | SpDiam_DzZ | Spectral diameter from Barysz matrix / weighted by atomic number | Barysz Matrix descriptor | NA |
| PaDEL | 2D | Spe | Sum of atomic Pauling electronegativities (scaled on carbon atom) | Constitutional descriptor | 24.4 |
| RDKit | 3D | SpherocityIndex | Molecular spherocity Index | Geometrical descriptor | 3.39132214122638E-06 |
| PaDEL | 2D | SpMAD_D | Spectral mean absolute deviation from topological distance matrix | Topological Distance Matrix descriptor | 6.75855325891229 |
| PaDEL | 2D | SpMAD_Dt | Spectral mean absolute deviation from detour matrix | Detour Matrix descriptor | 9.59389917549294 |
| PaDEL | 2D | SpMAD_Dze | Spectral mean absolute deviation from Barysz matrix / weighted by Sanderson electronegativities | Barysz Matrix descriptor | NA |
| PaDEL | 2D | SpMAD_Dzi | Spectral mean absolute deviation from Barysz matrix / weighted by first ionization potential | Barysz Matrix descriptor | NA |
| PaDEL | 2D | SpMAD_Dzm | Spectral mean absolute deviation from Barysz matrix / weighted by mass | Barysz Matrix descriptor | NA |
| PaDEL | 2D | SpMAD_Dzp | Spectral mean absolute deviation from Barysz matrix / weighted by polarizabilities | Barysz Matrix descriptor | NA |
| PaDEL | 2D | SpMAD_Dzs | Spectral mean absolute deviation from Barysz matrix / weighted by I-state | Barysz Matrix descriptor | NA |
| PaDEL | 2D | SpMAD_Dzv | Spectral mean absolute deviation from Barysz matrix / weighted by van der Waals volumes | Barysz Matrix descriptor | NA |
| PaDEL | 2D | SpMAD_DzZ | Spectral mean absolute deviation from Barysz matrix / weighted by atomic number | Barysz Matrix descriptor | NA |
| PaDEL | 2D | SpMax_D | Leading eigenvalue from topological distance matrix | Topological Distance Matrix descriptor | 43.9305961829298 |
| PaDEL | 2D | SpMax_Dt | Leading eigenvalue from detour matrix | Detour Matrix descriptor | 62.3603446407041 |
| PaDEL | 2D | SpMax_Dze | Leading eigenvalue from Barysz matrix / weighted by Sanderson electronegativities | Barysz Matrix descriptor | NA |
| PaDEL | 2D | SpMax_Dzi | Leading eigenvalue from Barysz matrix / weighted by first ionization potential | Barysz Matrix descriptor | NA |
| PaDEL | 2D | SpMax_Dzm | Leading eigenvalue from Barysz matrix / weighted by mass | Barysz Matrix descriptor | NA |
| PaDEL | 2D | SpMax_Dzp | Leading eigenvalue from Barysz matrix / weighted by polarizabilities | Barysz Matrix descriptor | NA |
| PaDEL | 2D | SpMax_Dzs | Leading eigenvalue from Barysz matrix / weighted by I-state | Barysz Matrix descriptor | NA |
| PaDEL | 2D | SpMax_Dzv | Leading eigenvalue from Barysz matrix / weighted by van der Waals volumes | Barysz Matrix descriptor | NA |
| PaDEL | 2D | SpMax_DzZ | Leading eigenvalue from Barysz matrix / weighted by atomic number | Barysz Matrix descriptor | NA |
| PaDEL | 2D | SpMax1_Bhe | Largest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative Sanderson electronegativities | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMax1_Bhi | Largest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative first ionization potential | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMax1_Bhm | Largest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative mass | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMax1_Bhp | Largest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative polarizabilities | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMax1_Bhs | Largest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative I-state | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMax1_Bhv | Largest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative van der Waals volumes | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMax2_Bhe | Largest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative Sanderson electronegativities | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMax2_Bhi | Largest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative first ionization potential | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMax2_Bhm | Largest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative mass | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMax2_Bhp | Largest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative polarizabilities | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMax2_Bhs | Largest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative I-state | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMax2_Bhv | Largest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative van der Waals volumes | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMax3_Bhe | Largest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative Sanderson electronegativities | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMax3_Bhi | Largest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative first ionization potential | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMax3_Bhm | Largest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative mass | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMax3_Bhp | Largest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative polarizabilities | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMax3_Bhs | Largest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative I-state | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMax3_Bhv | Largest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative van der Waals volumes | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMax4_Bhe | Largest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative Sanderson electronegativities | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMax4_Bhi | Largest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative first ionization potential | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMax4_Bhm | Largest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative mass | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMax4_Bhp | Largest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative polarizabilities | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMax4_Bhs | Largest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative I-state | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMax4_Bhv | Largest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative van der Waals volumes | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMax5_Bhe | Largest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative Sanderson electronegativities | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMax5_Bhi | Largest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative first ionization potential | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMax5_Bhm | Largest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative mass | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMax5_Bhp | Largest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative polarizabilities | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMax5_Bhs | Largest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative I-state | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMax5_Bhv | Largest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative van der Waals volumes | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMax6_Bhe | Largest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative Sanderson electronegativities | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMax6_Bhi | Largest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative first ionization potential | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMax6_Bhm | Largest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative mass | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMax6_Bhp | Largest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative polarizabilities | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMax6_Bhs | Largest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative I-state | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMax6_Bhv | Largest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative van der Waals volumes | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMax7_Bhe | Largest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative Sanderson electronegativities | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMax7_Bhi | Largest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative first ionization potential | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMax7_Bhm | Largest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative mass | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMax7_Bhp | Largest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative polarizabilities | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMax7_Bhs | Largest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative I-state | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMax7_Bhv | Largest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative van der Waals volumes | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMax8_Bhe | Largest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative Sanderson electronegativities | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMax8_Bhi | Largest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative first ionization potential | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMax8_Bhm | Largest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative mass | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMax8_Bhp | Largest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative polarizabilities | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMax8_Bhs | Largest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative I-state | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMax8_Bhv | Largest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative van der Waals volumes | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMin1_Bhe | Smallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative Sanderson electronegativities | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMin1_Bhi | Smallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative first ionization potential | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMin1_Bhm | Smallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative mass | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMin1_Bhp | Smallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative polarizabilities | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMin1_Bhs | Smallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative I-state | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMin1_Bhv | Smallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative van der Waals volumes | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMin2_Bhe | Smallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative Sanderson electronegativities | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMin2_Bhi | Smallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative first ionization potential | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMin2_Bhm | Smallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative mass | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMin2_Bhp | Smallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative polarizabilities | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMin2_Bhs | Smallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative I-state | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMin2_Bhv | Smallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative van der Waals volumes | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMin3_Bhe | Smallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative Sanderson electronegativities | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMin3_Bhi | Smallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative first ionization potential | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMin3_Bhm | Smallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative mass | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMin3_Bhp | Smallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative polarizabilities | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMin3_Bhs | Smallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative I-state | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMin3_Bhv | Smallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative van der Waals volumes | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMin4_Bhe | Smallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative Sanderson electronegativities | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMin4_Bhi | Smallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative first ionization potential | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMin4_Bhm | Smallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative mass | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMin4_Bhp | Smallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative polarizabilities | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMin4_Bhs | Smallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative I-state | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMin4_Bhv | Smallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative van der Waals volumes | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMin5_Bhe | Smallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative Sanderson electronegativities | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMin5_Bhi | Smallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative first ionization potential | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMin5_Bhm | Smallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative mass | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMin5_Bhp | Smallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative polarizabilities | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMin5_Bhs | Smallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative I-state | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMin5_Bhv | Smallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative van der Waals volumes | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMin6_Bhe | Smallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative Sanderson electronegativities | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMin6_Bhi | Smallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative first ionization potential | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMin6_Bhm | Smallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative mass | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMin6_Bhp | Smallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative polarizabilities | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMin6_Bhs | Smallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative I-state | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMin6_Bhv | Smallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative van der Waals volumes | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMin7_Bhe | Smallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative Sanderson electronegativities | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMin7_Bhi | Smallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative first ionization potential | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMin7_Bhm | Smallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative mass | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMin7_Bhp | Smallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative polarizabilities | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMin7_Bhs | Smallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative I-state | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMin7_Bhv | Smallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative van der Waals volumes | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMin8_Bhe | Smallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative Sanderson electronegativities | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMin8_Bhi | Smallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative first ionization potential | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMin8_Bhm | Smallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative mass | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMin8_Bhp | Smallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative polarizabilities | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMin8_Bhs | Smallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative I-state | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMin8_Bhv | Smallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative van der Waals volumes | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SRW10 | Self-returning walk count of order 10 | WalkCount descriptor | 8.98557049891739 |
| PaDEL | 2D | SRW2 | Self-returning walk count of order 2 | WalkCount descriptor | 3.29583686600433 |
| PaDEL | 2D | SRW4 | Self-returning walk count of order 4 | WalkCount descriptor | 4.51085950651685 |
| PaDEL | 2D | SRW6 | Self-returning walk count of order 6 | WalkCount descriptor | 5.92692602597041 |
| PaDEL | 2D | SRW8 | Self-returning walk count of order 8 | WalkCount descriptor | 7.43307534889858 |
| PaDEL | 2D | SsAsH2 | Sum of atom-type E-State: -AsH2 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SsBH2 | Sum of atom-type E-State: -BH2 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SsBr | Sum of atom-type E-State: -Br | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SsCH3 | Sum of atom-type E-State: -CH3 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SsCl | Sum of atom-type E-State: -Cl | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | Sse | Sum of atomic Sanderson electronegativities (scaled on carbon atom) | Constitutional descriptor | 25.3190094683175 |
| PaDEL | 2D | SsF | Sum of atom-type E-State: -F | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SsGeH3 | Sum of atom-type E-State: -GeH3 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SsI | Sum of atom-type E-State: -I | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SsLi | Sum of atom-type E-State: -Li | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SSm | Sum of atom-type E-State: -S- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SsNH2 | Sum of atom-type E-State: -NH2 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SsNH3p | Sum of atom-type E-State: -NH3+ | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SsOH | Sum of atom-type E-State: -OH | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SsOm | Sum of atom-type E-State: -O- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SsPbH3 | Sum of atom-type E-State: -PbH3 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SsPH2 | Sum of atom-type E-State: -PH2 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SssAsH | Sum of atom-type E-State: -AsH- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SssBe | Sum of atom-type E-State: -Be- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SssBH | Sum of atom-type E-State: -BH- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SssCH2 | Sum of atom-type E-State: -CH2- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SsSeH | Sum of atom-type E-State: -SeH | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SssGeH2 | Sum of atom-type E-State: -GeH2- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SsSH | Sum of atom-type E-State: -SH | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SsSiH3 | Sum of atom-type E-State: -SiH3 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SssNH | Sum of atom-type E-State: -NH- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SssNH2p | Sum of atom-type E-State: -NH2-+ | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SsSnH3 | Sum of atom-type E-State: -SnH3 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SssO | Sum of atom-type E-State: -O- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SssPbH2 | Sum of atom-type E-State: -PbH2- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SssPH | Sum of atom-type E-State: -PH- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SssS | Sum of atom-type E-State: -S- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SsssAs | Sum of atom-type E-State: >As- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SsssB | Sum of atom-type E-State: -B< | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SsssCH | Sum of atom-type E-State: >CH- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SssSe | Sum of atom-type E-State: -Se- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SsssGeH | Sum of atom-type E-State: >GeH- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SssSiH2 | Sum of atom-type E-State: -SiH2- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SsssN | Sum of atom-type E-State: >N- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SssSnH2 | Sum of atom-type E-State: -SnH2- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SsssNHp | Sum of atom-type E-State: >NH-+ | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SsssP | Sum of atom-type E-State: >P- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SsssPbH | Sum of atom-type E-State: >PbH- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SssssBem | Sum of atom-type E-State: >Be<-2 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SssssBm | Sum of atom-type E-State: >B<- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SssssC | Sum of atom-type E-State: >C< | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SssssGe | Sum of atom-type E-State: >Ge< | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SsssSiH | Sum of atom-type E-State: >SiH- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SsssSnH | Sum of atom-type E-State: >SnH- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SssssNp | Sum of atom-type E-State: >N<+ | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SssssPb | Sum of atom-type E-State: >Pb< | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SsssssAs | Sum of atom-type E-State: ->As< | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SssssSi | Sum of atom-type E-State: >Si< | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SssssSn | Sum of atom-type E-State: >Sn< | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SsssssP | Sum of atom-type E-State: ->P< | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SssssssS | Sum of atom-type E-State: >S<< | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SssssssSe | Sum of atom-type E-State: >Se<< | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | StCH | Sum of atom-type E-State: #CH | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | StN | Sum of atom-type E-State: #N | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | StsC | Sum of atom-type E-State: #C- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | sumI | Sum of the intrinsic state values I | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | Sv | Sum of atomic van der Waals volumes (scaled on carbon atom) | Constitutional descriptor | 15.3953641359658 |
| PaDEL | 2D | SwHBa | Sum of E-States for weak hydrogen bond acceptors | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SwHBd | Sum of E-States for weak hydrogen bond donors | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 3D | TDB10e | 3D topological distance based autocorrelation - lag 10 / weighted by Sanderson electronegativities | Auto correlation 3D descriptor | 81.8464006334156 |
| PaDEL | 3D | TDB10i | 3D topological distance based autocorrelation - lag 10 / weighted by first ionization potential | Auto correlation 3D descriptor | 1785.30371848222 |
| PaDEL | 3D | TDB10m | 3D topological distance based autocorrelation - lag 10 / weighted by mass | Auto correlation 3D descriptor | 108.112999690173 |
| PaDEL | 3D | TDB10p | 3D topological distance based autocorrelation - lag 10 / weighted by polarizabilities | Auto correlation 3D descriptor | 6.06929105501836 |
| PaDEL | 3D | TDB10r | 3D topological distance based autocorrelation - lag 10 / weighted by covalent radius | Auto correlation 3D descriptor | 1.79286719658531 |
| PaDEL | 3D | TDB10s | 3D topological distance based autocorrelation - lag 10 / weighted by I-state | Auto correlation 3D descriptor | 37.6789376606498 |
| PaDEL | 3D | TDB10u | 3D topological distance based autocorrelation - lag 10 / unweighted | Auto correlation 3D descriptor | 9.94970452428665 |
| PaDEL | 3D | TDB10v | 3D topological distance based autocorrelation - lag 10 / weighted by van der Waals volumes | Auto correlation 3D descriptor | 721.019849778541 |
| PaDEL | 3D | TDB1e | 3D topological distance based autocorrelation - lag 1 / weighted by Sanderson electronegativities | Auto correlation 3D descriptor | 9.83603911511489 |
| PaDEL | 3D | TDB1i | 3D topological distance based autocorrelation - lag 1 / weighted by first ionization potential | Auto correlation 3D descriptor | 179.153828235514 |
| PaDEL | 3D | TDB1m | 3D topological distance based autocorrelation - lag 1 / weighted by mass | Auto correlation 3D descriptor | 122.170646113275 |
| PaDEL | 3D | TDB1p | 3D topological distance based autocorrelation - lag 1 / weighted by polarizabilities | Auto correlation 3D descriptor | 2.28017735764426 |
| PaDEL | 3D | TDB1r | 3D topological distance based autocorrelation - lag 1 / weighted by covalent radius | Auto correlation 3D descriptor | 0.516392161294791 |
| PaDEL | 3D | TDB1s | 3D topological distance based autocorrelation - lag 1 / weighted by I-state | Auto correlation 3D descriptor | 4.51876659321264 |
| PaDEL | 3D | TDB1u | 3D topological distance based autocorrelation - lag 1 / unweighted | Auto correlation 3D descriptor | 1.25001170659076 |
| PaDEL | 3D | TDB1v | 3D topological distance based autocorrelation - lag 1 / weighted by van der Waals volumes | Auto correlation 3D descriptor | 341.617741670861 |
| PaDEL | 3D | TDB2e | 3D topological distance based autocorrelation - lag 2 / weighted by Sanderson electronegativities | Auto correlation 3D descriptor | 17.2396075931695 |
| PaDEL | 3D | TDB2i | 3D topological distance based autocorrelation - lag 2 / weighted by first ionization potential | Auto correlation 3D descriptor | 332.852746075348 |
| PaDEL | 3D | TDB2m | 3D topological distance based autocorrelation - lag 2 / weighted by mass | Auto correlation 3D descriptor | 168.982156538023 |
| PaDEL | 3D | TDB2p | 3D topological distance based autocorrelation - lag 2 / weighted by polarizabilities | Auto correlation 3D descriptor | 3.27772777793862 |
| PaDEL | 3D | TDB2r | 3D topological distance based autocorrelation - lag 2 / weighted by covalent radius | Auto correlation 3D descriptor | 0.764728838363533 |
| PaDEL | 3D | TDB2s | 3D topological distance based autocorrelation - lag 2 / weighted by I-state | Auto correlation 3D descriptor | 8.25345827878806 |
| PaDEL | 3D | TDB2u | 3D topological distance based autocorrelation - lag 2 / unweighted | Auto correlation 3D descriptor | 2.19758653959065 |
| PaDEL | 3D | TDB2v | 3D topological distance based autocorrelation - lag 2 / weighted by van der Waals volumes | Auto correlation 3D descriptor | 474.308899765198 |
| PaDEL | 3D | TDB3e | 3D topological distance based autocorrelation - lag 3 / weighted by Sanderson electronegativities | Auto correlation 3D descriptor | 23.423147436222 |
| PaDEL | 3D | TDB3i | 3D topological distance based autocorrelation - lag 3 / weighted by first ionization potential | Auto correlation 3D descriptor | 476.274100714312 |
| PaDEL | 3D | TDB3m | 3D topological distance based autocorrelation - lag 3 / weighted by mass | Auto correlation 3D descriptor | 187.251614266552 |
| PaDEL | 3D | TDB3p | 3D topological distance based autocorrelation - lag 3 / weighted by polarizabilities | Auto correlation 3D descriptor | 3.69979087582141 |
| PaDEL | 3D | TDB3r | 3D topological distance based autocorrelation - lag 3 / weighted by covalent radius | Auto correlation 3D descriptor | 0.904281011991789 |
| PaDEL | 3D | TDB3s | 3D topological distance based autocorrelation - lag 3 / weighted by I-state | Auto correlation 3D descriptor | 10.7282024306022 |
| PaDEL | 3D | TDB3u | 3D topological distance based autocorrelation - lag 3 / unweighted | Auto correlation 3D descriptor | 3.01183453801527 |
| PaDEL | 3D | TDB3v | 3D topological distance based autocorrelation - lag 3 / weighted by van der Waals volumes | Auto correlation 3D descriptor | 528.205598893837 |
| PaDEL | 3D | TDB4e | 3D topological distance based autocorrelation - lag 4 / weighted by Sanderson electronegativities | Auto correlation 3D descriptor | 31.5096024270848 |
| PaDEL | 3D | TDB4i | 3D topological distance based autocorrelation - lag 4 / weighted by first ionization potential | Auto correlation 3D descriptor | 635.961820018496 |
| PaDEL | 3D | TDB4m | 3D topological distance based autocorrelation - lag 4 / weighted by mass | Auto correlation 3D descriptor | 218.39248203124 |
| PaDEL | 3D | TDB4p | 3D topological distance based autocorrelation - lag 4 / weighted by polarizabilities | Auto correlation 3D descriptor | 4.30602411487726 |
| PaDEL | 3D | TDB4r | 3D topological distance based autocorrelation - lag 4 / weighted by covalent radius | Auto correlation 3D descriptor | 1.10856033697782 |
| PaDEL | 3D | TDB4s | 3D topological distance based autocorrelation - lag 4 / weighted by I-state | Auto correlation 3D descriptor | 15.1703695964537 |
| PaDEL | 3D | TDB4u | 3D topological distance based autocorrelation - lag 4 / unweighted | Auto correlation 3D descriptor | 3.89346690400755 |
| PaDEL | 3D | TDB4v | 3D topological distance based autocorrelation - lag 4 / weighted by van der Waals volumes | Auto correlation 3D descriptor | 625.954796053422 |
| PaDEL | 3D | TDB5e | 3D topological distance based autocorrelation - lag 5 / weighted by Sanderson electronegativities | Auto correlation 3D descriptor | 40.5429794185467 |
| PaDEL | 3D | TDB5i | 3D topological distance based autocorrelation - lag 5 / weighted by first ionization potential | Auto correlation 3D descriptor | 805.240145785147 |
| PaDEL | 3D | TDB5m | 3D topological distance based autocorrelation - lag 5 / weighted by mass | Auto correlation 3D descriptor | 300.592464824513 |
| PaDEL | 3D | TDB5p | 3D topological distance based autocorrelation - lag 5 / weighted by polarizabilities | Auto correlation 3D descriptor | 6.36339492153897 |
| PaDEL | 3D | TDB5r | 3D topological distance based autocorrelation - lag 5 / weighted by covalent radius | Auto correlation 3D descriptor | 1.55537192067134 |
| PaDEL | 3D | TDB5s | 3D topological distance based autocorrelation - lag 5 / weighted by I-state | Auto correlation 3D descriptor | 19.3618923295681 |
| PaDEL | 3D | TDB5u | 3D topological distance based autocorrelation - lag 5 / unweighted | Auto correlation 3D descriptor | 5.08015591934656 |
| PaDEL | 3D | TDB5v | 3D topological distance based autocorrelation - lag 5 / weighted by van der Waals volumes | Auto correlation 3D descriptor | 908.256866791937 |
| PaDEL | 3D | TDB6e | 3D topological distance based autocorrelation - lag 6 / weighted by Sanderson electronegativities | Auto correlation 3D descriptor | 46.0788613786452 |
| PaDEL | 3D | TDB6i | 3D topological distance based autocorrelation - lag 6 / weighted by first ionization potential | Auto correlation 3D descriptor | 924.133399758912 |
| PaDEL | 3D | TDB6m | 3D topological distance based autocorrelation - lag 6 / weighted by mass | Auto correlation 3D descriptor | 316.200216816923 |
| PaDEL | 3D | TDB6p | 3D topological distance based autocorrelation - lag 6 / weighted by polarizabilities | Auto correlation 3D descriptor | 7.48809382460463 |
| PaDEL | 3D | TDB6r | 3D topological distance based autocorrelation - lag 6 / weighted by covalent radius | Auto correlation 3D descriptor | 1.73848187628227 |
| PaDEL | 3D | TDB6s | 3D topological distance based autocorrelation - lag 6 / weighted by I-state | Auto correlation 3D descriptor | 27.1497017143866 |
| PaDEL | 3D | TDB6u | 3D topological distance based autocorrelation - lag 6 / unweighted | Auto correlation 3D descriptor | 5.89245177164843 |
| PaDEL | 3D | TDB6v | 3D topological distance based autocorrelation - lag 6 / weighted by van der Waals volumes | Auto correlation 3D descriptor | 991.614024163528 |
| PaDEL | 3D | TDB7e | 3D topological distance based autocorrelation - lag 7 / weighted by Sanderson electronegativities | Auto correlation 3D descriptor | 49.9142008995279 |
| PaDEL | 3D | TDB7i | 3D topological distance based autocorrelation - lag 7 / weighted by first ionization potential | Auto correlation 3D descriptor | 1087.20937002205 |
| PaDEL | 3D | TDB7m | 3D topological distance based autocorrelation - lag 7 / weighted by mass | Auto correlation 3D descriptor | 215.45299358347 |
| PaDEL | 3D | TDB7p | 3D topological distance based autocorrelation - lag 7 / weighted by polarizabilities | Auto correlation 3D descriptor | 7.59893441980373 |
| PaDEL | 3D | TDB7r | 3D topological distance based autocorrelation - lag 7 / weighted by covalent radius | Auto correlation 3D descriptor | 1.70750476594393 |
| PaDEL | 3D | TDB7s | 3D topological distance based autocorrelation - lag 7 / weighted by I-state | Auto correlation 3D descriptor | 16.0323151688523 |
| PaDEL | 3D | TDB7u | 3D topological distance based autocorrelation - lag 7 / unweighted | Auto correlation 3D descriptor | 6.80412257308799 |
| PaDEL | 3D | TDB7v | 3D topological distance based autocorrelation - lag 7 / weighted by van der Waals volumes | Auto correlation 3D descriptor | 919.589547743537 |
| PaDEL | 3D | TDB8e | 3D topological distance based autocorrelation - lag 8 / weighted by Sanderson electronegativities | Auto correlation 3D descriptor | 57.0629288499871 |
| PaDEL | 3D | TDB8i | 3D topological distance based autocorrelation - lag 8 / weighted by first ionization potential | Auto correlation 3D descriptor | 1296.4875727949 |
| PaDEL | 3D | TDB8m | 3D topological distance based autocorrelation - lag 8 / weighted by mass | Auto correlation 3D descriptor | 172.504939230151 |
| PaDEL | 3D | TDB8p | 3D topological distance based autocorrelation - lag 8 / weighted by polarizabilities | Auto correlation 3D descriptor | 7.07938852291068 |
| PaDEL | 3D | TDB8r | 3D topological distance based autocorrelation - lag 8 / weighted by covalent radius | Auto correlation 3D descriptor | 1.65363516345915 |
| PaDEL | 3D | TDB8s | 3D topological distance based autocorrelation - lag 8 / weighted by I-state | Auto correlation 3D descriptor | 17.8362224982067 |
| PaDEL | 3D | TDB8u | 3D topological distance based autocorrelation - lag 8 / unweighted | Auto correlation 3D descriptor | 7.80319888683043 |
| PaDEL | 3D | TDB8v | 3D topological distance based autocorrelation - lag 8 / weighted by van der Waals volumes | Auto correlation 3D descriptor | 808.128812311646 |
| PaDEL | 3D | TDB9e | 3D topological distance based autocorrelation - lag 9 / weighted by Sanderson electronegativities | Auto correlation 3D descriptor | 66.7123334769691 |
| PaDEL | 3D | TDB9i | 3D topological distance based autocorrelation - lag 9 / weighted by first ionization potential | Auto correlation 3D descriptor | 1567.19730881651 |
| PaDEL | 3D | TDB9m | 3D topological distance based autocorrelation - lag 9 / weighted by mass | Auto correlation 3D descriptor | 179.681863140753 |
| PaDEL | 3D | TDB9p | 3D topological distance based autocorrelation - lag 9 / weighted by polarizabilities | Auto correlation 3D descriptor | 6.32073040231427 |
| PaDEL | 3D | TDB9r | 3D topological distance based autocorrelation - lag 9 / weighted by covalent radius | Auto correlation 3D descriptor | 1.62005233318705 |
| PaDEL | 3D | TDB9s | 3D topological distance based autocorrelation - lag 9 / weighted by I-state | Auto correlation 3D descriptor | 23.3599066386302 |
| PaDEL | 3D | TDB9u | 3D topological distance based autocorrelation - lag 9 / unweighted | Auto correlation 3D descriptor | 9.0041841338445 |
| PaDEL | 3D | TDB9v | 3D topological distance based autocorrelation - lag 9 / weighted by van der Waals volumes | Auto correlation 3D descriptor | 719.637718525333 |
| PaDEL | 3D | Te | T total size index / weighted by relative Sanderson electronegativities | PaDEL WHIM descriptor | 13.2755236613661 |
| PaDEL | 3D | THSA | Sum of solvent accessible surface areas of atoms with absolute value of partial charges less than 0.2 | CPSA descriptor | 386.914493325608 |
| PaDEL | 3D | Ti | T total size index / weighted by relative first ionization potential | PaDEL WHIM descriptor | 13.7570796297621 |
| PaDEL | 2D | TIC0 | Total information content index (neighborhood symmetry of 0-order) | Information Content descriptor | 35.1026862846772 |
| PaDEL | 2D | TIC1 | Total information content index (neighborhood symmetry of 1-order) | Information Content descriptor | 80.4449202899649 |
| PaDEL | 2D | TIC2 | Total information content index (neighborhood symmetry of 2-order) | Information Content descriptor | 95.3415172422046 |
| PaDEL | 2D | TIC3 | Total information content index (neighborhood symmetry of 3-order) | Information Content descriptor | 103.341517242205 |
| PaDEL | 2D | TIC4 | Total information content index (neighborhood symmetry of 4-order) | Information Content descriptor | 105.341517242205 |
| PaDEL | 2D | TIC5 | Total information content index (neighborhood symmetry of 5-order) | Information Content descriptor | 103.341517242205 |
| PaDEL | 3D | Tm | T total size index / weighted by relative mass | PaDEL WHIM descriptor | 10.4776040873733 |
| PaDEL | 2D | topoDiameter | Topological diameter | Topological descriptor | 9 |
| PaDEL | 2D | TopoPSA | Topological polar surface area | TPSA descriptor | 46.53 |
| PaDEL | 2D | topoRadius | Topological radius (minimum atom eccentricity) | Topological descriptor | 5 |
| PaDEL | 2D | topoShape | Petitjean topological shape index | Topological descriptor | 0.8 |
| PaDEL | 3D | Tp | T total size index / weighted by relative polarizabilities | PaDEL WHIM descriptor | 11.9277872612054 |
| PaDEL | 2D | TPC | Total path count (up to order 10) | Path Count descriptor | 147 |
| PaDEL | 2D | TpiPC | Total conventional bond order | Path Count descriptor | 6.10255859461357 |
| RDKit | 2D | TPSA | Topological polar surface area | Molecular property descriptor | 46.53 |
| PaDEL | 2D | TPSA | Topological polar surface area | Molecular property descriptor | 148.02439273583 |
| Pybel | 2D | TPSA | Topological polar surface area | Molecular property descriptor | 46.53 |
| PaDEL | 3D | Ts | T total size index / weighted by relative I-state | PaDEL WHIM descriptor | 13.3590632906982 |
| PaDEL | 2D | TSRW | Total self-return walk count | WalkCount descriptor | 9.22818029010451 |
| PaDEL | 3D | Tu | T total size index / unweighted | PaDEL WHIM descriptor | 13.458152830944 |
| PaDEL | 3D | Tv | T total size index / weighted by relative van der Waals volumes | PaDEL WHIM descriptor | 11.3633717665397 |
| PaDEL | 2D | TWC | Total walk count (up to order 10) | WalkCount descriptor | 91.3538957149106 |
| PaDEL | 2D | VABC | Van der Waals volume calculated using the method proposed in [Zhao, Yuan H. and Abraham, Michael H. and Zissimos, Andreas M., Fast Calculation of van der Waals Volume as a Sum of Atomic and Bond Contributions and Its Application to Drug Compounds, The Journal of Organic Chemistry, 2003, 68:7368-7373] | VABC descriptor | 174.08469155715 |
| PaDEL | 2D | VAdjMat | Vertex adjacency information (magnitude) | VAdjMa descriptor | 4.70043971814109 |
| PaDEL | 2D | VC.3 | Valence cluster, order 3 | ChiCluster descriptor | NA |
| PaDEL | 2D | VC.4 | Valence cluster, order 4 | ChiCluster descriptor | NA |
| PaDEL | 2D | VC.5 | Valence cluster, order 5 | ChiCluster descriptor | NA |
| PaDEL | 2D | VC.6 | Valence cluster, order 6 | ChiCluster descriptor | NA |
| PaDEL | 2D | VCH.3 | Valence chain, order 3 | ChiChain descriptor | NA |
| PaDEL | 2D | VCH.4 | Valence chain, order 4 | ChiChain descriptor | NA |
| PaDEL | 2D | VCH.5 | Valence chain, order 5 | ChiChain descriptor | NA |
| PaDEL | 2D | VCH.6 | Valence chain, order 6 | ChiChain descriptor | NA |
| PaDEL | 2D | VCH.7 | Valence chain, order 7 | ChiChain descriptor | NA |
| PaDEL | 3D | Ve | V total size index / weighted by relative Sanderson electronegativities | PaDEL WHIM descriptor | 36.499526821859 |
| PaDEL | 2D | VE1_D | Coefficient sum of the last eigenvector from topological distance matrix | Topological Distance Matrix descriptor | 0.135619091193504 |
| PaDEL | 2D | VE1_Dt | Coefficient sum of the last eigenvector from detour matrix | Detour Matrix descriptor | 0.17836132164421 |
| PaDEL | 2D | VE1_Dze | Coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativities | Barysz Matrix descriptor | NA |
| PaDEL | 2D | VE1_Dzi | Coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potential | Barysz Matrix descriptor | NA |
| PaDEL | 2D | VE1_Dzm | Coefficient sum of the last eigenvector from Barysz matrix / weighted by mass | Barysz Matrix descriptor | NA |
| PaDEL | 2D | VE1_Dzp | Coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilities | Barysz Matrix descriptor | NA |
| PaDEL | 2D | VE1_Dzs | Coefficient sum of the last eigenvector from Barysz matrix / weighted by I-state | Barysz Matrix descriptor | NA |
| PaDEL | 2D | VE1_Dzv | Coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumes | Barysz Matrix descriptor | NA |
| PaDEL | 2D | VE1_DzZ | Coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic number | Barysz Matrix descriptor | NA |
| PaDEL | 2D | VE2_D | Average coefficient sum of the last eigenvector from topological distance matrix | Topological Distance Matrix descriptor | 0.010432237784116 |
| PaDEL | 2D | VE2_Dt | Average coefficient sum of the last eigenvector from detour matrix | Detour Matrix descriptor | 0.013720101664939 |
| PaDEL | 2D | VE2_Dze | Average coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativities | Barysz Matrix descriptor | NA |
| PaDEL | 2D | VE2_Dzi | Average coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potential | Barysz Matrix descriptor | NA |
| PaDEL | 2D | VE2_Dzm | Average coefficient sum of the last eigenvector from Barysz matrix / weighted by mass | Barysz Matrix descriptor | NA |
| PaDEL | 2D | VE2_Dzp | Average coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilities | Barysz Matrix descriptor | NA |
| PaDEL | 2D | VE2_Dzs | Average coefficient sum of the last eigenvector from Barysz matrix / weighted by I-state | Barysz Matrix descriptor | NA |
| PaDEL | 2D | VE2_Dzv | Average coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumes | Barysz Matrix descriptor | NA |
| PaDEL | 2D | VE2_DzZ | Average coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic number | Barysz Matrix descriptor | NA |
| PaDEL | 2D | VE3_D | Logarithmic coefficient sum of the last eigenvector from topological distance matrix | Topological Distance Matrix descriptor | -2.59727665973533 |
| PaDEL | 2D | VE3_Dt | Logarithmic coefficient sum of the last eigenvector from detour matrix | Detour Matrix descriptor | -2.24112705605012 |
| PaDEL | 2D | VE3_Dze | Logarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativities | Barysz Matrix descriptor | NA |
| PaDEL | 2D | VE3_Dzi | Logarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potential | Barysz Matrix descriptor | NA |
| PaDEL | 2D | VE3_Dzm | Logarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by mass | Barysz Matrix descriptor | NA |
| PaDEL | 2D | VE3_Dzp | Logarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilities | Barysz Matrix descriptor | NA |
| PaDEL | 2D | VE3_Dzs | Logarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by I-state | Barysz Matrix descriptor | NA |
| PaDEL | 2D | VE3_Dzv | Logarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumes | Barysz Matrix descriptor | NA |
| PaDEL | 2D | VE3_DzZ | Logarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic number | Barysz Matrix descriptor | NA |
| PaDEL | 3D | Vi | V total size index / weighted by relative first ionization potential | PaDEL WHIM descriptor | 39.364160998567 |
| PaDEL | 3D | Vm | V total size index / weighted by relative mass | PaDEL WHIM descriptor | 21.902326327451 |
| PaDEL | 3D | Vp | V total size index / weighted by relative polarizabilities | PaDEL WHIM descriptor | 28.1036975715759 |
| PaDEL | 2D | VP.0 | Valence path, order 0 | PaDEL ChiPath descriptor | NA |
| PaDEL | 2D | VP.1 | Valence path, order 1 | PaDEL ChiPath descriptor | NA |
| PaDEL | 2D | VP.2 | Valence path, order 2 | PaDEL ChiPath descriptor | NA |
| PaDEL | 2D | VP.3 | Valence path, order 3 | PaDEL ChiPath descriptor | NA |
| PaDEL | 2D | VP.4 | Valence path, order 4 | PaDEL ChiPath descriptor | NA |
| PaDEL | 2D | VP.5 | Valence path, order 5 | PaDEL ChiPath descriptor | NA |
| PaDEL | 2D | VP.6 | Valence path, order 6 | PaDEL ChiPath descriptor | NA |
| PaDEL | 2D | VP.7 | Valence path, order 7 | PaDEL ChiPath descriptor | NA |
| PaDEL | 2D | VPC.4 | Valence path cluster, order 4 | ChiPathCluster descriptor | NA |
| PaDEL | 2D | VPC.5 | Valence path cluster, order 5 | ChiPathCluster descriptor | NA |
| PaDEL | 2D | VPC.6 | Valence path cluster, order 6 | ChiPathCluster descriptor | NA |
| PaDEL | 2D | VR1_D | Randic-like eigenvector-based index from topological distance matrix | Topological Distance Matrix descriptor | 81.4051133762165 |
| PaDEL | 2D | VR1_Dt | Randic-like eigenvector-based index from detour matrix | Detour Matrix descriptor | 68.0899026221414 |
| PaDEL | 2D | VR1_Dze | Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativities | Barysz Matrix descriptor | NA |
| PaDEL | 2D | VR1_Dzi | Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potential | Barysz Matrix descriptor | NA |
| PaDEL | 2D | VR1_Dzm | Randic-like eigenvector-based index from Barysz matrix / weighted by mass | Barysz Matrix descriptor | NA |
| PaDEL | 2D | VR1_Dzp | Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilities | Barysz Matrix descriptor | NA |
| PaDEL | 2D | VR1_Dzs | Randic-like eigenvector-based index from Barysz matrix / weighted by I-state | Barysz Matrix descriptor | NA |
| PaDEL | 2D | VR1_Dzv | Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumes | Barysz Matrix descriptor | NA |
| PaDEL | 2D | VR1_DzZ | Randic-like eigenvector-based index from Barysz matrix / weighted by atomic number | Barysz Matrix descriptor | NA |
| PaDEL | 2D | VR2_D | Normalized Randic-like eigenvector-based index from topological distance matrix | Topological Distance Matrix descriptor | 6.2619317981705 |
| PaDEL | 2D | VR2_Dt | Normalized Randic-like eigenvector-based index from detour matrix | Detour Matrix descriptor | 5.2376848170878 |
| PaDEL | 2D | VR2_Dze | Normalized Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativities | Barysz Matrix descriptor | NA |
| PaDEL | 2D | VR2_Dzi | Normalized Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potential | Barysz Matrix descriptor | NA |
| PaDEL | 2D | VR2_Dzm | Normalized Randic-like eigenvector-based index from Barysz matrix / weighted by mass | Barysz Matrix descriptor | NA |
| PaDEL | 2D | VR2_Dzp | Normalized Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilities | Barysz Matrix descriptor | NA |
| PaDEL | 2D | VR2_Dzs | Normalized Randic-like eigenvector-based index from Barysz matrix / weighted by I-state | Barysz Matrix descriptor | NA |
| PaDEL | 2D | VR2_Dzv | Normalized Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumes | Barysz Matrix descriptor | NA |
| PaDEL | 2D | VR2_DzZ | Normalized Randic-like eigenvector-based index from Barysz matrix / weighted by atomic number | Barysz Matrix descriptor | NA |
| PaDEL | 2D | VR3_D | Logarithmic Randic-like eigenvector-based index from topological distance matrix | Topological Distance Matrix descriptor | 5.71926951560272 |
| PaDEL | 2D | VR3_Dt | Logarithmic Randic-like eigenvector-based index from detour matrix | Detour Matrix descriptor | 5.48707760816715 |
| PaDEL | 2D | VR3_Dze | Logarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativities | Barysz Matrix descriptor | NA |
| PaDEL | 2D | VR3_Dzi | Logarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potential | Barysz Matrix descriptor | NA |
| PaDEL | 2D | VR3_Dzm | Logarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by mass | Barysz Matrix descriptor | NA |
| PaDEL | 2D | VR3_Dzp | Logarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilities | Barysz Matrix descriptor | NA |
| PaDEL | 2D | VR3_Dzs | Logarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by I-state | Barysz Matrix descriptor | NA |
| PaDEL | 2D | VR3_Dzv | Logarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumes | Barysz Matrix descriptor | NA |
| PaDEL | 2D | VR3_DzZ | Logarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by atomic number | Barysz Matrix descriptor | NA |
| PaDEL | 3D | Vs | V total size index / weighted by relative I-state | PaDEL WHIM descriptor | 37.0283663629117 |
| RDKit | 2D | VSA_EState1 | VSA EState Descriptor 1 | MOE-type descriptor | 4.89652588813303 |
| RDKit | 2D | VSA_EState2 | VSA EState Descriptor 2 | MOE-type descriptor | 11.2110100151172 |
| RDKit | 2D | VSA_EState3 | VSA EState Descriptor 3 | MOE-type descriptor | 8.96240622637944 |
| RDKit | 2D | VSA_EState4 | VSA EState Descriptor 4 | MOE-type descriptor | 0.464120370370371 |
| RDKit | 2D | VSA_EState5 | VSA EState Descriptor 5 | MOE-type descriptor | -0.200100439867304 |
| RDKit | 2D | VSA_EState6 | VSA EState Descriptor 6 | MOE-type descriptor | 5.99179705215419 |
| RDKit | 2D | VSA_EState7 | VSA EState Descriptor 7 | MOE-type descriptor | 0.809348781179138 |
| RDKit | 2D | VSA_EState8 | VSA EState Descriptor 8 | MOE-type descriptor | 2.36489210653397 |
| PaDEL | 3D | Vu | V total size index / unweighted | PaDEL WHIM descriptor | 37.3375861012538 |
| PaDEL | 3D | Vv | V total size index / weighted by relative van der Waals volumes | PaDEL WHIM descriptor | 25.5329328772617 |
| PaDEL | 3D | WNSA.1 | PNSA-1 * total molecular surface area /1000 | CPSA descriptor | 83.2673270953781 |
| PaDEL | 3D | WNSA.2 | PNSA-2 * total molecular surface area / 1000 | CPSA descriptor | -98.4448156909999 |
| PaDEL | 3D | WNSA.3 | PNSA-3 * total molecular surface area / 1000 | CPSA descriptor | -14.3151566081197 |
| PaDEL | 2D | WPATH | Weiner path number | Wiener Numbers descriptor | 274 |
| PaDEL | 2D | WPOL | Weiner polarity number | Wiener Numbers descriptor | 15 |
| PaDEL | 3D | WPSA.1 | PPSA-1 * total molecular surface area / 1000 | CPSA descriptor | 202.892284725274 |
| PaDEL | 3D | WPSA.2 | PPSA-2 * total molecular surface area /1000 | CPSA descriptor | 239.874321317252 |
| PaDEL | 3D | WPSA.3 | PPSA-3 * total molecular surface area / 1000 | CPSA descriptor | 17.353165636288 |
| PaDEL | 2D | WTPT.1 | Molecular ID | PaDEL Weighted Path descriptor | 25.3838444964074 |
| PaDEL | 2D | WTPT.2 | Molecular ID / number of atoms | PaDEL Weighted Path descriptor | 1.95260342280057 |
| PaDEL | 2D | WTPT.3 | Sum of path lengths starting from heteroatoms | PaDEL Weighted Path descriptor | 7.96845573214987 |
| PaDEL | 2D | WTPT.4 | Sum of path lengths starting from oxygens | PaDEL Weighted Path descriptor | 7.96845573214987 |
| PaDEL | 2D | XLogP | XLogP | XLogP descriptor | 1.37 |
| PaDEL | 2D | Zagreb | Sum of the squares of atom degree over all heavy atoms i | Zagreb Index descriptor | 58 |
| PaDEL | 2D | ZMIC0 | Z-modified information content index (neighborhood symmetry of 0-order) | Information Content descriptor | 46.6351157507195 |
| PaDEL | 2D | ZMIC1 | Z-modified information content index (neighborhood symmetry of 1-order) | Information Content descriptor | 26.7750273179666 |
| PaDEL | 2D | ZMIC2 | Z-modified information content index (neighborhood symmetry of 2-order) | Information Content descriptor | 22.2865166576608 |
| PaDEL | 2D | ZMIC3 | Z-modified information content index (neighborhood symmetry of 3-order) | Information Content descriptor | 19.2223807347492 |
| PaDEL | 2D | ZMIC4 | Z-modified information content index (neighborhood symmetry of 4-order) | Information Content descriptor | 20.0684147154771 |
| PaDEL | 2D | ZMIC5 | Z-modified information content index (neighborhood symmetry of 5-order) | Information Content descriptor | 20.2799232106591 |
Download 